Monomers

Ethyl 3-phenylprop-2-enoate

Identifiers

IUPAC name
ethyl 3-phenylprop-2-enoate
InchI
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InchI Key
KBEBGUQPQBELIU-UHFFFAOYSA-N
SMILES
CCOC(=O)C=Cc1ccccc1
Canonical SMILES
CCOC(=O)C=CC1=CC=CC=C1
Isomeric SMILES
CCOC(=O)C=CC1=CC=CC=C1
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H12O2
Heavy Atom Count
13
Molecular Weight
176.215
Exact Molecular Weight
176.0837
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.2629
H Bond Acceptors
2
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

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5697   -0.3602   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.7871    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    0.6449    0.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   -0.4403    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.2812    1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -0.6099    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167    0.2559    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    0.1568    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    1.1527   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    1.0509   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -0.0083    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9079   -1.0046    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -0.8795    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -1.0306   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303   -0.0038   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154   -0.9670    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958    1.7268   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    0.9321    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197   -1.4788    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    1.1197   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    2.0093   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.8182   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661   -0.0627    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -1.8452    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855   -1.6822    1.2331 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  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers