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
    3.3432   -0.1241   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9956   -0.4807   -0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    0.4247   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    1.6405   -0.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -0.0478    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    0.7559    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    2.2261    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167   -1.4820    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -2.2854    0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -2.0668    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -0.6769    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.3608   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    0.9677   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    0.3660    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    2.4462   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957    2.7349    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    2.6680    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -3.0683    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -2.1553   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -1.4817    1.1808 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