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
    2.8545   -0.1909   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -0.6630   -0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    0.2976    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125    1.4779    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8565   -0.0091    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -1.2335   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -2.3361   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    0.9943    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.7400    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    2.3758    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -1.0830   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.4082    0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    0.4212   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3284   -1.4118   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602   -2.5879    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608   -3.2303   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -2.1567   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    2.3428    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    3.0125    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    2.8320   -0.0934 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