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
    3.0065   -1.5878   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -1.3798   -0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -0.1231   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.8592   -0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    0.0228   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -1.0105   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.9474   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    1.3487   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    1.5282    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    2.5430    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -1.0877    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -2.7042   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -1.1748   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.9981   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271   -0.3476   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325   -1.9604   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -0.5474    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    2.4807    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    2.6411   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653    3.4449    0.1716 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