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
    3.2293    2.1004   -2.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    1.4496   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.6481   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666   -0.3522   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -0.7799    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -1.1737    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726   -1.5933    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504   -1.6382    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -1.2655   -0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -0.8394   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.0139   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    1.9609   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    0.2771   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    0.5588   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9772   -0.5773   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -0.2002   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724    0.4404    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    1.6101    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.9906    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090   -0.9409    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -1.1360    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -1.9021    2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -1.9676    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2784   -1.3186   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.5568   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    1.4270   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -1.4730   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -0.9081   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -1.1152   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4916    0.5743   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    0.7075    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.3337    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    2.2269   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332    2.1729    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    0.1540    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    1.7590    1.3782 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