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
    4.0129    0.6948    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.1587   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -0.2820   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.2133    1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -0.8166   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.2418   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.5099   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -0.2794   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -0.6178    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.3287    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.6570    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    2.0269    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    1.0810   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.0887    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    1.5672    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.0770    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -1.6810   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -0.0272   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1294   -3.2447   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -2.9248   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -1.6292    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.0439    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980    2.3814    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    3.0725    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0668    1.4439   -0.5386 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