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
    1.4428    1.1504   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    0.7215   -1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.1246   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    0.0002    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -0.3524    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -0.9144    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.1097    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.1857    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -0.6038    1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918    0.4434   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    0.4450   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    1.0800   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    2.1565   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -1.2562    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.7469    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -0.1205    2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.5873    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.4462   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.1632   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162    1.4719   -1.0510 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