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
    3.6012    0.0853    0.4551 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    0.4692    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    0.8945    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.0996   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.1321   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    3.0561   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    4.0771   -2.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    5.2121   -1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    5.3472   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    4.3227   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    0.1086    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    0.4542    0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -1.2896    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -1.9292    1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586   -2.2172    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -2.4379    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -3.8969    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -4.2998    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -3.1781    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496    2.3443   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.1683   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    3.9804   -3.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    6.0291   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    6.2617    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    4.4121    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -1.1441    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -3.1559   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -1.3841   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.3565   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -1.7887    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -4.1220    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -4.4853    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -4.8662    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -5.0719    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -3.1578    3.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -3.6733    2.1161 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