Monomers

2-Ethylhexyl benzylidenecyanoacetate

Identifiers

IUPAC name
2-ethylhexyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C18H23NO2/c1-3-5-9-15(4-2)14-21-18(20)17(13-19)12-16-10-7-6-8-11-16/h6-8,10-12,15H,3-5,9,14H2,1-2H3
InchI Key
USERUWOLIUCHJH-UHFFFAOYSA-N
SMILES
CCCCC(COC(=O)C(=Cc1ccccc1)C#N)CC
Canonical SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCCCC(CC)COC(=O)C(=CC1=CC=CC=C1)C#N
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C18H23NO2
Heavy Atom Count
21
Molecular Weight
285.387
Exact Molecular Weight
285.1729
Valence Electrons
112
Radical Electrons
0
tPSA
50.09
MolLogP
4.3532
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -2.9669    0.5135    2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    1.7219    1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    1.5023   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    1.1946   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    2.2804   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    1.7967   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531    0.6813   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -0.0630   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.2037   -2.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.2116   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.9851   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -3.1156    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -3.9431    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116   -5.0194    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -5.3205    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -4.5289    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -3.4423    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -1.3475    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.4409    1.8377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    3.5556   -1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    4.6044   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -0.2582    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483    0.0818    2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.8277    2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    2.0176    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    2.6011    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469    0.7062   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1182    2.4326   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    0.2711   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    0.9579   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    2.4300    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674    1.5587   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.6380   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.7937   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   -3.7065    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224   -5.6280    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -6.1725    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -4.7599    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -2.8025   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    3.9546   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    3.5049   -2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743    4.6723   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    4.2775   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336    5.5530   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  3  0
  5 20  1  0
 20 21  1  0
 17 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers