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
   -5.2916    1.1858    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    0.7440   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    1.0382   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    0.5056    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.9551    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.2176    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -0.6360    1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.8883    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -1.6905   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.2371    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -0.5100   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    0.0961   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419    0.7058   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399    1.2303   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933    1.1233   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758    0.5200   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    0.0095    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.6842    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.4336    1.8759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -1.7377    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950   -1.3080    1.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.9699    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    1.7062   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7186    0.3573    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    1.3743   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610   -0.2624   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    2.1834   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.7221   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    0.9701   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    0.9766    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -1.3606   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466   -0.8813    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -2.3130    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.1832   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    0.7972   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.7009   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926    1.5373   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.4400    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -0.4794    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179   -1.9377   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -2.7985    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9030   -1.5119    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -1.8619    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -0.2415    2.0489 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