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
    4.6928    0.2241    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -0.7355   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.9791   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8141   -0.0433   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    1.1465   -0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.4049   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.5222   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537    0.2703   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    1.3380   -0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953    1.2109   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -0.0519   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -1.1223   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.9795   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.1612    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    0.4720    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    1.1652    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -0.4101   -1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6932   -1.7227   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -1.4336   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935    1.5560   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    2.3234   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890    2.0232   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720   -0.2231   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183   -2.1362    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.8484    0.0401 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