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
    4.6722   -0.0477   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388    0.2171   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.7252   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -1.9013   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -0.3358   -1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.3031    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -0.6073    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    0.0732   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.2863   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315    0.6492   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0267    0.8114   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    0.6131    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.2452    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -0.9182   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -0.0850    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.8483   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -0.9687   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.7042   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -0.5916    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.8781    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    0.1688   -2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    0.8135   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0593    1.0964   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116    0.7361    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    0.0990    1.9236 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