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
   -2.9098    0.9357   -1.3989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    0.3113   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -0.4365    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.3884    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.7134    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -1.8558   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2617   -2.1526    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776   -2.3195    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -2.1797    2.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -1.8841    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -0.1598    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -0.8171    0.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8246   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.0525   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    2.4144   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.3568   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    1.1828   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    0.8520   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.9319   -2.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -1.9234    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723   -1.7404   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431   -2.2597   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289   -2.5501    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -2.3062    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -1.7685    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.3267   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.7278    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    3.1515   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    3.3181   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.1925    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    1.4757   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.3099   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.2268   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    1.4070   -2.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.0496   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    1.8613   -2.6784 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