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2,2-dipropylpropanedioic acid
2,2-dipropylpropanedioic acid ID: AN-49594
CAS:1636-27-7
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)C(CCC)(CCC)C(=O)O	74221
FORMULA: C9H16O4
MASS: 188.2209
EXACT MASS: 188.1048590
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    3.0000     1.7320     0.0000 
   O   4    1.7321     2.9999     3.4641     0.0000 
   C   5    1.7321     1.7320     1.7320     1.7320     0.0000 
   C   6    1.5060     2.3941     1.5060     2.3941     1.0000     0.0000 
   C   7    2.3942     1.5059     2.3941     1.5060     1.0000     2.0000 
   C   8    2.4495     2.4494     0.8965     3.3460     1.7320     1.0000 
   C   9    2.4495     2.4494     3.3460     0.8965     1.7320     2.6457 
   C  10    2.6458     1.0000     1.0000     2.6457     1.0000     1.4142 
   C  11    1.0001     2.6457     2.6457     1.0000     1.0000     1.4142 
   C  12    2.8754     3.4252     1.7526     4.1144     2.6458     1.7321 
   C  13    3.4253     2.8754     4.1144     1.7526     2.6458     3.6055 
   H  14    1.4739     2.9878     1.8560     2.7667     1.5968     0.6201 
   H  15    0.8898     2.7471     2.1108     1.9705     1.0813     0.6200 
   H  16    2.9878     1.4739     2.7667     1.8559     1.5968     2.5913 
   H  17    2.7471     0.8898     1.9705     2.1107     1.0812     1.9884 
   H  18    2.5786     1.8326     0.4251     3.1348     1.4155     1.0812 
   H  19    3.0676     2.4738     0.7420     3.8703     2.1829     1.5968 
   H  20    1.8326     2.5786     3.1348     0.4250     1.4156     2.1996 
   H  21    2.4738     3.0676     3.8703     0.7420     2.1829     2.9967 
   H  22    3.4039     3.3661     1.6341     4.4996     2.9083     2.1115 
   H  23    3.2678     4.0361     2.3414     4.6353     3.2380     2.2901 
   H  24    2.3914     3.5920     2.0597     3.7920     2.5121     1.5201 
   H  25    3.3661     3.4039     4.4996     1.6340     2.9083     3.8024 
   H  26    4.0361     3.2678     4.6353     2.3414     3.2380     4.2100 
   H  27    3.5920     2.3914     3.7920     2.0596     2.5121     3.5086 
   H  28    4.0131     0.6201     1.8397     3.6200     2.2901     2.8243 
   H  29    0.6200     4.0130     3.6200     1.8397     2.2901     2.1242 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    1.0000     3.4640     0.0000 
   C  10    1.4142     1.5059     2.3941     0.0000 
   C  11    1.4142     2.3941     1.5059     2.0000     0.0000 
   C  12    3.6055     1.0001     4.3589     2.5036     3.1196     0.0000 
   C  13    1.7321     4.3589     1.0001     3.1196     2.5036     5.2915 
   H  14    2.5913     1.0812     3.1512     1.9935     1.7680     1.4156 
   H  15    1.9884     1.5967     2.4059     1.8413     0.9736     2.1829 
   H  16    0.6200     3.1512     1.0812     1.7680     1.9934     4.1347 
   H  17    0.6199     2.4059     1.5967     0.9736     1.8412     3.4019 
   H  18    2.1996     0.6199     3.1021     0.9207     2.2715     1.5968 
   H  19    2.9967     0.6200     3.8917     1.6768     2.9526     1.0812 
   H  20    1.0813     3.1021     0.6200     2.2716     0.9207     3.9317 
   H  21    1.5968     3.8917     0.6201     2.9527     1.6768     4.7288 
   H  22    3.8024     1.1767     4.6402     2.5468     3.5257     0.6200 
   H  23    4.2100     1.6200     4.9339     3.1229     3.6354     0.6200 
   H  24    3.5087     1.1767     4.1517     2.6113     2.7933     0.6201 
   H  25    2.1115     4.6402     1.1767     3.5257     2.5468     5.5256 
   H  26    2.2901     4.9339     1.6200     3.6354     3.1229     5.8809 
   H  27    1.5201     4.1517     1.1766     2.7933     2.6112     5.1222 
   H  28    2.1242     2.6778     3.0526     1.4158     3.2380     3.5920 
   H  29    2.8243     3.0526     2.6778     3.2380     1.4158     3.4039 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.1347     0.0000 
   H  15    3.4020     0.7971     0.0000 
   H  16    1.4155     3.1936     2.6081     0.0000 
   H  17    2.1829     2.6081     2.1625     0.7971     0.0000 
   H  18    3.9317     1.4515     1.6888     2.6458     1.8691     0.0000 
   H  19    4.7288     1.6888     2.2064     3.4318     2.6458     0.7971 
   H  20    1.5968     2.6458     1.8691     1.4515     1.6888     2.8311 
   H  21    1.0813     3.4318     2.6458     1.6888     2.2064     3.5920 
   H  22    5.5256     1.9300     2.6421     4.2768     3.5035     1.6344 
   H  23    5.8809     1.8777     2.6726     4.7479     4.0204     2.2128 
   H  24    5.1222     1.0254     1.8217     4.0828     3.4119     1.7880 
   H  25    0.6201     4.2768     3.5035     1.9300     2.6421     4.2724 
   H  26    0.6200     4.7479     4.0205     1.8777     2.6726     4.4810 
   H  27    0.6200     4.0828     3.4119     1.0254     1.8217     3.6649 
   H  28    3.4039     3.3815     3.2478     2.0382     1.5097     2.0655 
   H  29    3.5920     2.0381     1.5096     3.3814     3.2477     3.1984 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.5920     0.0000 
   H  21    4.3658     0.7971     0.0000 
   H  22    0.8924     4.2724     5.0646     0.0000 
   H  23    1.6309     4.4810     5.2762     0.8768     0.0000 
   H  24    1.5201     3.6649     4.4543     1.2400     0.8768     0.0000 
   H  25    5.0646     1.6344     0.8924     5.8167     6.0923     5.2915 
   H  26    5.2763     2.2128     1.6310     6.0924     6.4759     5.7290 
   H  27    4.4543     1.7880     1.5201     5.2915     5.7290     5.0242 
   H  28    2.5560     3.1985     3.6723     3.4253     4.1786     3.8526 
   H  29    3.6723     2.0654     2.5560     3.9590     3.7412     2.8754 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    3.9590     3.7412     2.8754     0.0000 
   H  29    3.4252     4.1786     3.8525     4.5802     0.0000 



ATOMIC CHARGES
   O   1   -0.4798469940
   O   2   -0.4798469940
   O   3   -0.2497729204
   O   4   -0.2497729204
   C   5    0.1634134510
   C   6   -0.0271131594
   C   7   -0.0271131594
   C   8   -0.0543891916
   C   9   -0.0543891916
   C  10    0.3218221796
   C  11    0.3218221796
   C  12   -0.0652345334
   C  13   -0.0652345334
   H  14    0.0280999059
   H  15    0.0280999059
   H  16    0.0280999059
   H  17    0.0280999059
   H  18    0.0263058385
   H  19    0.0263058385
   H  20    0.0263058385
   H  21    0.0263058385
   H  22    0.0229779815
   H  23    0.0229779815
   H  24    0.0229779815
   H  25    0.0229779815
   H  26    0.0229779815
   H  27    0.0229779815
   H  28    0.2950824605
   H  29    0.2950824605


BOND ANGLES
  11    1   29   C2   O3   HO    120.000
  10    2   28   C2   O3   HO    120.002
   6    5    7   C3   C3   C3    179.974
   6    5   10   C3   C3   C2     90.000
   6    5   11   C3   C3   C2     90.000
   7    5   10   C3   C3   C2     90.000
   7    5   11   C3   C3   C2     90.000
  10    5   11   C2   C3   C2    179.974
   5    6    8   C3   C3   C3    119.999
   5    6   14   C3   C3   HC    160.003
   5    6   15   C3   C3   HC     80.006
   8    6   14   C3   C3   HC     79.999
   8    6   15   C3   C3   HC    159.996
  14    6   15   HC   C3   HC     79.997
   5    7    9   C3   C3   C3    119.999
   5    7   16   C3   C3   HC    160.009
   5    7   17   C3   C3   HC     80.000
   9    7   16   C3   C3   HC     79.993
   9    7   17   C3   C3   HC    160.002
  16    7   17   HC   C3   HC     80.009
   6    8   12   C3   C3   C3    120.001
   6    8   18   C3   C3   HC     80.000
   6    8   19   C3   C3   HC    160.009
  12    8   18   C3   C3   HC    159.999
  12    8   19   C3   C3   HC     79.990
  18    8   19   HC   C3   HC     80.009
   7    9   13   C3   C3   C3    120.001
   7    9   20   C3   C3   HC     80.006
   7    9   21   C3   C3   HC    160.003
  13    9   20   C3   C3   HC    159.993
  13    9   21   C3   C3   HC     79.996
  20    9   21   HC   C3   HC     79.997
   2   10    3   O3   C2   O2    120.001
   2   10    5   O3   C2   C3    119.999
   3   10    5   O2   C2   C3    120.001
   1   11    4   O3   C2   O2    119.998
   1   11    5   O3   C2   C3    120.001
   4   11    5   O2   C2   C3    120.001
   8   12   22   C3   C3   HC     90.004
   8   12   23   C3   C3   HC    179.974
   8   12   24   C3   C3   HC     90.001
  22   12   23   HC   C3   HC     90.000
  22   12   24   HC   C3   HC    179.974
  23   12   24   HC   C3   HC     89.995
   9   13   25   C3   C3   HC     89.999
   9   13   26   C3   C3   HC    179.974
   9   13   27   C3   C3   HC     89.996
  25   13   26   HC   C3   HC     90.005
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.000


TORSION ANGLES
  29    1   11    4      0.026
  29    1   11    5    179.974
  28    2   10    3      0.026
  28    2   10    5    179.974
   7    5    6    8    180.000
   7    5    6   14    180.000
   7    5    6   15    180.000
  10    5    6    8      0.026
  10    5    6   14    179.974
  10    5    6   15    179.974
  11    5    6    8    179.974
  11    5    6   14      0.026
  11    5    6   15      0.026
   6    5    7    9    180.000
   6    5    7   16    180.000
   6    5    7   17    180.000
  10    5    7    9    179.974
  10    5    7   16      0.026
  10    5    7   17      0.026
  11    5    7    9      0.026
  11    5    7   16    179.974
  11    5    7   17    179.974
   6    5   10    2    179.974
   6    5   10    3      0.026
   7    5   10    2      0.026
   7    5   10    3    179.974
  11    5   10    2    179.974
  11    5   10    3      0.026
   6    5   11    1      0.026
   6    5   11    4    179.974
   7    5   11    1    179.974
   7    5   11    4      0.026
  10    5   11    1      0.026
  10    5   11    4    179.974
   5    6    8   12    179.974
   5    6    8   18      0.026
   5    6    8   19      0.026
  14    6    8   12      0.026
  14    6    8   18    179.974
  14    6    8   19    179.974
  15    6    8   12      0.026
  15    6    8   18    179.974
  15    6    8   19    179.974
   5    7    9   13    179.974
   5    7    9   20      0.026
   5    7    9   21      0.026
  16    7    9   13      0.026
  16    7    9   20    179.974
  16    7    9   21    179.974
  17    7    9   13      0.026
  17    7    9   20    179.974
  17    7    9   21    179.974
   6    8   12   22    179.974
   6    8   12   23      0.026
   6    8   12   24      0.026
  18    8   12   22      0.026
  18    8   12   23    179.974
  18    8   12   24    179.974
  19    8   12   22      0.026
  19    8   12   23    179.974
  19    8   12   24    179.974
   7    9   13   25    179.974
   7    9   13   26      0.026
   7    9   13   27      0.026
  20    9   13   25      0.026
  20    9   13   26    179.974
  20    9   13   27    179.974
  21    9   13   25      0.026
  21    9   13   26    179.974
  21    9   13   27    179.974