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
    4.7732   -0.4324   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.4537   -0.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.1219    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.1671    1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -0.1542   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.1878    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.5192    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069    0.1725    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    0.7219    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.6657    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088    0.0630   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.4975   -1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.4307   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.9624   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.0193    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    0.5925   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.4667   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -1.2394   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    0.5683    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    0.7581    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284    1.2174    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892    1.0924    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -0.0068   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.9904   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -0.8836   -1.5366 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