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
    3.2380   -0.2285    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.5681    0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.3095    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.4816    0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -0.1270   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -1.3707   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -1.9162   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716    0.8183   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    0.4234   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    2.2109    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    0.7524    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.2485    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.9834    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -2.0433   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.4050   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.8825   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -2.9901   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    2.7392   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    2.7480    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    2.2800    1.3625 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