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
    3.3693    0.4863    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -0.1977    0.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.4450    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.6998    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.2642   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -1.5783   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -2.3313   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    0.4943   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -0.0511   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    1.9930    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    0.8585    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.3558   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -0.2550   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -2.1214   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -3.4178   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -2.0758   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -2.1230    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227    2.3447   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    2.3129    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    2.4253   -0.8730 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