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
    3.5465   -0.9547    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    0.0506    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7348    0.7101    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.3840    2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.7502    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    1.2806   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    1.7875   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0544    0.2356   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -0.4992   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -1.4786   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.7438    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.0133    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.0314    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -1.9304    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -1.2098    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102   -0.7037    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    2.1732    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    2.5980   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    2.5639   -2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    1.5387   -2.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.2948   -2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -2.0484   -1.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.5066    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -1.2052    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    0.5476    1.7585 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