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
    5.3912   -1.0031    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -0.4539    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.5454   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.0224   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    1.3943   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    1.7172   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    0.8848   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    0.9219   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    1.7868   -0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -0.0309    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    0.0363    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -0.8227    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -2.1829    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278   -2.9775    2.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203   -2.4518    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230   -1.0705    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666   -0.2866    2.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -1.0378    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.8754    1.9101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    2.3815   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    2.3600   -2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916   -1.6169    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -1.5867    1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039   -0.1485    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580    0.5688    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.0991    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244   -1.6298   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -0.0807   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.1919   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.6936   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    1.5204    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    1.4476   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    2.7473   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    0.8162   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341   -2.6246    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -4.0383    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266   -3.0496    3.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3976   -0.6823    3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403    0.7856    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    2.1503   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    3.4222   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    3.1416   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    2.7009   -3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.4187   -3.2999 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