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
   -1.7664   -1.9704   -1.5177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -1.0376   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676    0.1005    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    0.8115    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7319    0.5177    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.6172    1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525    0.3529    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4222   -0.0107   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5763   -0.1150   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.1539   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    0.4643    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    1.4576    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.2319   -0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    0.2066    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583   -0.9101    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -0.6664    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892   -0.0891   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.3429   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.5450   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.6677    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.9049    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    0.4322    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4754   -0.2209   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9871   -0.4022   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    0.0678   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    1.0818    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -1.8959    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.9588    1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -1.6757    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.0030    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -0.4850   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005    1.0240    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0583   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -1.3876   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.5995   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    0.4566   -2.0993 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