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
    3.6128    1.7286   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    0.4418   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.3609    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.4204    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.9354    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -1.3255    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -2.3971   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -0.5830   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -0.6382   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451    0.0713   -1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    0.8479   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.9059    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    0.1975    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    1.9063    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.5233   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645    1.8242   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   -0.9285    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.7153    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -2.6999   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193   -2.9758   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496   -1.2400   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    0.0296   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    1.3821   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    1.5199    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.2789    1.9297 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