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
    3.7894    1.5074    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    0.2612    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.0164    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    0.9325    1.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.3154    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -1.4016    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -2.2575    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.5212    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    0.2858   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    1.1444   -1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9353    1.2159   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    0.4551   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -0.4123    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    2.1384   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    1.3695    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    2.0674    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -1.5607   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -2.0692    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -2.3365    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -2.9165    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    0.2062   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    1.7668   -2.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    1.8964   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    0.5181    0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.9906    1.2851 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