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
    4.6610    1.0509    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    1.2096    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.1011    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.9493    0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922    0.3755    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425   -0.7175    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.9243    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -0.3806    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -1.2504    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -0.8722   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    0.3732   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446    1.2826   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    0.8896   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9815   -0.0213    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    1.3718    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.6375   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.2604    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    0.8045   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -2.7252    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.2288    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.2392    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034   -1.6256    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    0.6713   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880    2.2922   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699    1.6142   -0.6294 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