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
    3.1157    1.0110    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    1.0837    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -0.0184   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -1.0608   -0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.0276   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -1.0758   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -2.3613   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    1.1848   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    2.1808    0.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    1.2757   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041    0.1951   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    0.7997    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    1.9581   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -0.9823   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -2.2413   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -2.7368   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -3.1350   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    0.7258    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813    2.3466   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.8779   -1.2983 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