Monomers

2-Ethylidene-3-oxobutyric acid methyl ester

Identifiers

IUPAC name
methyl (E)-2-acetylbut-2-enoate
InchI
InChI=1S/C7H10O3/c1-4-6(5(2)8)7(9)10-3/h4H,1-3H3/b6-4+
InchI Key
APFYEWRWAZDBLH-GQCTYLIASA-N
SMILES
COC(=O)/C(=C/C)/C(=O)C
Canonical SMILES
CC=C(C(=O)C)C(=O)OC
Isomeric SMILES
C/C=C(\C(=O)C)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O3
Heavy Atom Count
10
Molecular Weight
142.154
Exact Molecular Weight
142.063
Valence Electrons
56
Radical Electrons
0
tPSA
43.37
MolLogP
0.6947
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.3071   -0.5537    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.1736   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -0.4251    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.5562    0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    0.2305   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.4008   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    2.1909   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832   -0.4174    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    0.1682   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.7454    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.6391    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.1717    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -0.3360   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.8718   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    3.1251   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    1.6025   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    2.4320   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548   -2.0830    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.8040    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -2.4639    0.1773 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  2  3
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers