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
    1.1502    0.8970    2.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    0.4114    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.1671   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.5112   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -0.3387   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.3723   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -1.2468    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601   -0.0612    1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    0.9828    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.8377    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -0.3496   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -0.8330   -2.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304    0.0240   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -0.1413   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -1.2282   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637   -0.6647    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    0.4370    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713    1.5792   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    1.1348   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -0.9538   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -2.3082   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5529   -2.0412    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    0.0096    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    1.8870    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    1.6979    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -0.5553   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -1.4936   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545   -2.1112   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942   -1.4456    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -0.2630    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4550    0.7351    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858    0.0406   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    1.9607    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    2.4189   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    1.0999   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.9327   -1.5402 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