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
    3.9954    1.2170   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    0.5965    0.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188   -0.0037    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.0078   -1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -0.6198    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -1.2095    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -2.4964    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -0.4154    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    0.9663   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    1.7249   -0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    1.1456   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.2231   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -0.9559   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    1.2930   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    2.2682    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980    0.7522   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1701    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -1.3784    1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -3.0684    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980   -3.0711    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.4255    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    2.7933   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924    1.7783   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.6584   -1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -2.0228   -0.5072 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