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
    3.5041   -0.5830    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -0.0485    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164   -0.7727   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -1.9135   -0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -0.2138   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.9682   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -0.6648   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.1055    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.6866    0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187    1.8805    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752   -0.0141    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.6481    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -0.4107    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -1.9641   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -0.8248   -0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    0.3440   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -1.3447   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    2.4077   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    2.7076    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    1.2390    0.7581 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