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
    3.2013   -0.4772   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.6468   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997    0.1996    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    1.1192    0.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.0130    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.7839    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826    1.9245    1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -1.0941   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -1.8417   -1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.3965   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061    0.1934   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -1.5024   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -0.0466   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    0.5928    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502    2.6320    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    2.4406    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.6167    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   -0.4884   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767   -2.0871    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -1.9089   -1.6105 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