Monomers

Cyclohexyl 2-cyano-3-phenylprop-2-enoate

Identifiers

IUPAC name
cyclohexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C16H17NO2/c17-12-14(11-13-7-3-1-4-8-13)16(18)19-15-9-5-2-6-10-15/h1,3-4,7-8,11,15H,2,5-6,9-10H2
InchI Key
TWQLJXGSUOWDKJ-UHFFFAOYSA-N
SMILES
N#CC(=Cc1ccccc1)C(=O)OC1CCCCC1
Canonical SMILES
C1CCC(CC1)OC(=O)C(=CC2=CC=CC=C2)C#N
Isomeric SMILES
C1CCC(CC1)OC(=O)C(=CC2=CC=CC=C2)C#N
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C16H17NO2
Heavy Atom Count
19
Molecular Weight
255.317
Exact Molecular Weight
255.1259
Valence Electrons
98
Radical Electrons
0
tPSA
50.09
MolLogP
3.4695
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
1
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
1

MOL File


     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.8101   -3.0486   -0.5406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.0575    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -0.9525    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760   -0.7814    2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -1.7897    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314   -1.2949    3.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151   -2.2097    4.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -3.5438    3.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -3.9926    3.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.1439    2.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    0.0556    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    1.0656    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    0.2017   -1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    1.2085   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    2.1231   -2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    3.4198   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    3.0972   -2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.6632   -2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.7245   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.0623    2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -0.2538    3.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -1.8097    4.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514   -4.2621    4.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -5.0766    3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536   -3.5084    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    1.8919   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.2937   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    1.6347   -3.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    3.5960   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    4.2484   -2.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    3.5317   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    3.6744   -3.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    1.3749   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856    1.5524   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    0.6094   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -0.3037   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10  5  1  0
 19 14  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 18 33  1  0
 18 34  1  0
 19 35  1  0
 19 36  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers