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
   -3.9685    0.9071   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    0.2037    0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.2558    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.0563   -0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.9819    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.3691    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -2.6297    0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.3432    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.5650   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    0.4128   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    1.7224   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.0038    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    1.0122    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055    1.3890    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392    0.2238   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.6498   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -1.8990    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -0.3836    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -3.0198    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -3.3603    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.6149   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    0.1618   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737    2.5242   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278    3.0436    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    1.2245    1.1562 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