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
    3.7673    1.5214   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.5643   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410    0.0129   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.3933    0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -0.9847   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -1.4636   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -2.7245   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.5280    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1464   -0.8814    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    0.0595    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254    1.3395    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    1.7122   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.7717   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.7075    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    1.2112   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.4600   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -0.4869   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -1.8513   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -3.2098    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -3.3979   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.8714    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -0.1877    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706    2.0645    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    2.7264   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.0429   -1.1587 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