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
    0.3689   -2.2411   -2.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.5208   -1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -0.6743   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.2199   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    0.3208   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    1.5075    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    2.1346    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0386    1.2322    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056   -0.0601    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -0.6002   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -0.1777    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.5836    1.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.7091   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -0.1727    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -1.0772    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.5815    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -0.3624   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449    0.4689   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    1.0434    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.0331    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490    2.2165    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    3.1264    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    1.6272    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -0.7191    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.5756   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    0.3742    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.4535    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.9066    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -2.0978   -0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269   -2.3080    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106    0.2364    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844   -0.6261   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    1.2480   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.2878   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    1.8063   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578    1.4122    0.7832 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