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
   -3.8101    1.4587    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    0.2705    0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.0986   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790    0.6462   -0.9565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -1.3364    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   -1.4765   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -2.5176   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -0.4974   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    0.5145    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.5002    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922    1.4668    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.4639   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -0.5243   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868    1.3713   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    1.5531    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.3410    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -1.3173    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -2.1853    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892   -3.2713   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -2.6944   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    0.6176    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    2.2870    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    2.2292    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    0.4538   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.2548   -1.6573 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