Monomers

Methyl 3-phenyl-3-butenoate

Identifiers

IUPAC name
methyl 3-phenylbut-3-enoate
InchI
InChI=1S/C11H12O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InchI Key
CDFURAWOUYUFMW-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)c1ccccc1
Canonical SMILES
COC(=O)CC(=C)C1=CC=CC=C1
Isomeric SMILES
COC(=O)CC(=C)C1=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
    3.5694    1.8329   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.7254   -1.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    0.1516   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    0.6400    0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -1.0096   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -1.4940   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -2.7027    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.6104    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -0.9125    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -0.0755    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868    1.1276    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    1.4827   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    0.6261   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    2.6936   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644    1.5656    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    2.1609   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -0.7857   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -1.8166   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -3.1119    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400   -3.3699    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -1.8582    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -0.3679    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.8102    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    2.4333   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    0.8653   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  3
  6  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
  5 17  1  0
  5 18  1  0
  7 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