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
    3.2270    0.2020    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    0.5003    0.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.5462    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.7077    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.3438   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    0.8432   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    2.0884   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534   -1.5087    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -2.6362    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -1.3684   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    0.6437   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    0.5887    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157   -0.8981    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    0.9480   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    2.2147    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    2.9903   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    2.0500   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -0.7235   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -2.3766   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.9602    0.8756 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