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
   -3.7025   -0.3727    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    0.3473    0.5896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -0.0828    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -1.1284    0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568    0.6287   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.0247   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.5144   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.1238   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.4961    0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    0.4271    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.2613    1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -0.8822    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.8017   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -0.3558    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.2045    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -1.3792    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    1.6844   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.7382   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.0114   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.4295   -3.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    1.0586    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    0.9255    2.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.2949    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -1.4257   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.3062   -1.7562 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