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
    2.6077    1.1987   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    1.1096   -0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -0.1246   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.1243    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239   -0.2924    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    0.7471   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    2.1347   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.6028    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -1.7419    0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -2.7946    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    0.9018   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9728    2.2380   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.5103    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    0.6031   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    2.2877   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    2.8524   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    2.4306    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -2.9936   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -3.7099    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -2.6300    1.3472 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