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
    3.0635   -0.5234   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.1102   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -0.5107   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -1.6777   -0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    0.1725    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.4194    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -1.7871   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    1.5312    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    2.0660    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    2.2520    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    0.1746   -2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.4925   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.7752   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    0.1501    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -1.9132   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -2.5581    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.1005    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    3.3185    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    2.1928    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    1.7896    2.3735 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