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
    4.6417    0.1063   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    0.0259   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.7158    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -1.2771    1.2003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392   -0.8332   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    0.1359    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    0.9190    1.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.1284    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -0.7443   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738   -0.7692   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    0.0775   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.9524    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    0.9739    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.8405   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126    0.9486   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    0.4476    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -1.8422   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.7331   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.9070    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    1.6273    1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.4255   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.4577   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    0.0879   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3480    1.6270    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    1.6737    1.3716 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