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
    4.5003   -0.5154    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776    0.0100    1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.1509   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.1868   -1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    0.7027    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -0.3747   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -1.6086   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    0.0009   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    1.3483   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    1.7538   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381    0.8335   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.5024   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -0.8968   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2311    0.3068    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -1.0581    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -1.2307    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    1.4531   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.1541    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -2.4077   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -1.8488   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888    2.0746   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.8316    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0582    1.1929   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.2069   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.9765   -0.2902 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