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
    4.6692    0.4281   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    0.8213    0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.0639    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -1.2680    0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    0.2595    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.2968   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -0.9393   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -0.1017   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.7227   -1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -0.5190   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    0.2824    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.8969    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    0.7248    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338   -0.3252    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.3299   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295    0.0343   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    1.3242    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -0.2304    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -1.0651   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -1.3561   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.3796   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -1.0276   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245    0.4422    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998    1.5419    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    1.2097    1.5197 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