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
    2.5775    3.4617    1.4166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    2.4332    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.2930    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214    0.8436   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.1329   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    2.4288   -2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    2.6030   -3.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046    1.5275   -3.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552    0.2735   -3.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    0.0517   -2.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.6949    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    1.3806    2.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.2440    1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.6808    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    0.0478    1.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786   -0.8198    2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -2.0481    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -2.5912    1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -2.1402    2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.1192   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    3.2808   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.6039   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667    1.6832   -4.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748   -0.5837   -3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.9379   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.2479    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.9905    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.1339    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.1947    3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730   -0.2378    2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -1.7724    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253   -2.8562    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -2.3803   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -3.7121    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -2.7600    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -2.5382    3.0224 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