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
    4.6509   -0.1772    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    0.0791    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4201   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.4789   -1.5624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7142   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.4368   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.5761   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -0.2491    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.2197   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -1.0225    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    0.2001    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    1.2004    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    0.9810    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    0.8122    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -0.5176   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.9252    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.5376   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    0.9951    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566   -1.6767   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -2.4534   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -2.2051   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3619   -1.8305    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    0.3720    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    2.1613    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    1.7749    0.6207 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