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(E)-3-cyclohexylprop-2-enoic acid
(E)-3-cyclohexylprop-2-enoic acid ID: AN-40156
CAS:56453-86-2
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)/C=C/C1CCCCC1	5382614
FORMULA: C9H14O2
MASS: 154.2063
EXACT MASS: 154.0993797
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    3.4641     3.0000     0.0000 
   C   4    4.3589     3.6055     1.0000     0.0000 
   C   5    3.6056     3.6055     1.0000     1.7320     0.0000 
   C   6    5.1962     4.5826     1.7320     1.0000     2.0000     0.0000 
   C   7    4.5826     4.5826     1.7320     2.0000     1.0000     1.7320 
   C   8    5.2915     5.0000     2.0000     1.7320     1.7320     1.0000 
   C   9    2.6458     2.0000     1.0000     1.7320     1.7320     2.6457 
   C  10    1.7321     1.7320     1.7320     2.6457     2.0000     3.4641 
   C  11    1.0001     1.0000     2.6457     3.4641     3.0000     4.3589 
   H  12    2.9435     2.7431     0.6201     1.6200     0.8743     2.2901 
   H  13    4.0507     3.1102     1.0812     0.6200     2.0294     1.5967 
   H  14    4.8282     3.8982     1.5968     0.6200     2.3451     1.0812 
   H  15    3.6167     3.8982     1.5968     2.3451     0.6200     2.5068 
   H  16    2.9898     3.1102     1.0813     2.0295     0.6200     2.5068 
   H  17    5.4395     4.6339     2.0295     1.0812     2.5068     0.6200 
   H  18    5.8077     5.1957     2.3451     1.5967     2.5067     0.6200 
   H  19    5.1245     5.1957     2.3451     2.5068     1.5967     2.0295 
   H  20    4.3997     4.6339     2.0295     2.5068     1.0812     2.3451 
   H  21    5.8750     5.4895     2.5069     2.0296     2.3451     1.0813 
   H  22    5.6351     5.4895     2.5069     2.3452     2.0296     1.5968 
   H  23    2.8292     1.7732     1.4158     1.8397     2.2900     2.8292 
   H  24    1.8397     2.2901     1.8397     2.8292     1.7733     3.5192 
   H  25    0.6200     1.8397     4.0131     4.8708     4.2101     5.7415 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.6457     3.0000     0.0000 
   C  10    3.0000     3.6055     1.0000     0.0000 
   C  11    4.0000     4.5826     1.7320     1.0000     0.0000 
   H  12    1.8397     2.3716     0.8743     1.2346     2.2146     0.0000 
   H  13    2.5067     2.3451     1.4155     2.4059     3.1021     1.6309 
   H  14    2.5068     2.0295     2.1829     3.1512     3.8917     2.2129 
   H  15    1.0812     2.0295     2.1829     2.1944     3.1671     1.3134 
   H  16    1.5967     2.3451     1.4156     1.4332     2.4267     0.5869 
   H  17    2.3451     1.5968     2.8113     3.7220     4.5429     2.6367 
   H  18    2.0294     1.0812     3.2657     4.0760     4.9779     2.8867 
   H  19    0.6200     1.0813     3.2657     3.5889     4.5875     2.4530 
   H  20    0.6200     1.5968     2.8113     2.9561     3.9399     1.9444 
   H  21    1.5967     0.6200     3.4978     4.1713     5.1332     2.9379 
   H  22    1.0812     0.6201     3.4978     4.0024     4.9969     2.7884 
   H  23    3.1407     3.3533     0.6200     1.4157     1.8396     1.4674 
   H  24    2.7431     3.4849     1.4158     0.6201     1.4158     1.2346 
   H  25    5.1927     5.8809     3.1408     2.2901     1.4158     3.5191 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.6462     2.9532     0.0000 
   H  16    2.1561     2.6463     0.7971     0.0000 
   H  17    1.5278     0.7846     3.0556     2.9499     0.0000 
   H  18    2.1652     1.5278     2.9498     3.0556     0.7971     0.0000 
   H  19    3.0556     2.9499     1.5278     2.1652     2.6463     2.1561 
   H  20    2.9498     3.0556     0.7846     1.5278     2.9532     2.6462 
   H  21    2.6463     2.1562     2.6463     2.9532     1.5279     0.7847 
   H  22    2.9532     2.6464     2.1561     2.6463     2.1653     1.5278 
   H  23    1.3414     2.1356     2.7806     2.0285     2.8610     3.4355 
   H  24    2.7169     3.3947     1.7992     1.1541     3.8679     4.1067 
   H  25    4.5177     5.3075     4.2354     3.5973     5.9514     6.3574 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.5278     2.1652     0.0000 
   H  22    0.7847     1.5278     0.7971     0.0000 
   H  23    3.7574     3.3700     3.7875     3.8989     0.0000 
   H  24    3.2887     2.5833     4.0838     3.8001     1.9436     0.0000 
   H  25    5.7400     5.0188     6.4567     6.2392     3.2380     2.4522 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.4775355872
   O   2   -0.2458048524
   C   3   -0.0223917855
   C   4   -0.0467522469
   C   5   -0.0467522469
   C   6   -0.0525269505
   C   7   -0.0525269505
   C   8   -0.0530213443
   C   9   -0.0741747191
   C  10    0.0186831283
   C  11    0.3292552436
   H  12    0.0343033813
   H  13    0.0270889473
   H  14    0.0270889473
   H  15    0.0270889473
   H  16    0.0270889473
   H  17    0.0265460838
   H  18    0.0265460838
   H  19    0.0265460838
   H  20    0.0265460838
   H  21    0.0265288978
   H  22    0.0265288978
   H  23    0.0576967337
   H  24    0.0685608039
   H  25    0.2953894722


BOND ANGLES
  11    1   25   C2   O3   HO    119.998
   4    3    5   C3   C3   C3    119.999
   4    3    9   C3   C3   C2    120.001
   4    3   12   C3   C3   HC    179.974
   5    3    9   C3   C3   C2    120.001
   5    3   12   C3   C3   HC     59.998
   9    3   12   C2   C3   HC     60.003
   3    4    6   C3   C3   C3    120.001
   3    4   13   C3   C3   HC     79.995
   3    4   14   C3   C3   HC    160.002
   6    4   13   C3   C3   HC    160.004
   6    4   14   C3   C3   HC     79.997
  13    4   14   HC   C3   HC     80.007
   3    5    7   C3   C3   C3    120.001
   3    5   15   C3   C3   HC    160.002
   3    5   16   C3   C3   HC     80.004
   7    5   15   C3   C3   HC     79.997
   7    5   16   C3   C3   HC    159.996
  15    5   16   HC   C3   HC     79.999
   4    6    8   C3   C3   C3    120.001
   4    6   17   C3   C3   HC     79.997
   4    6   18   C3   C3   HC    160.004
   8    6   17   C3   C3   HC    160.002
   8    6   18   C3   C3   HC     79.995
  17    6   18   HC   C3   HC     80.007
   5    7    8   C3   C3   C3    120.001
   5    7   19   C3   C3   HC    159.996
   5    7   20   C3   C3   HC     79.997
   8    7   19   C3   C3   HC     80.004
   8    7   20   C3   C3   HC    160.002
  19    7   20   HC   C3   HC     79.999
   6    8    7   C3   C3   C3    119.999
   6    8   21   C3   C3   HC     80.006
   6    8   22   C3   C3   HC    160.003
   7    8   21   C3   C3   HC    159.996
   7    8   22   C3   C3   HC     79.999
  21    8   22   HC   C3   HC     79.997
   3    9   10   C3   C2   C2    120.001
   3    9   23   C3   C2   HC    120.002
  10    9   23   C2   C2   HC    119.998
   9   10   11   C2   C2   C2    120.001
   9   10   24   C2   C2   HC    120.002
  11   10   24   C2   C2   HC    119.997
   1   11    2   O3   C2   O2    120.001
   1   11   10   O3   C2   C2    119.998
   2   11   10   O2   C2   C2    120.001


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