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
    3.2817   -0.2766    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    0.1960    0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984   -0.5689    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -1.7626   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    0.0973    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.5529   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -1.9856   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.5023    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    2.1238    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    2.1941    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -0.3979    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.5174    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -1.1936    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457   -0.0586   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -2.0870   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -2.3622   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -2.6210    0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    2.4684   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    3.1475    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    1.6201    0.7885 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