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
    3.3439    0.0438    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    0.4715    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -0.4307    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.6257    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    0.0844   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -0.7347   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -2.1933   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.5437   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    2.3258    0.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    2.0769   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.7415    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.9642    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.1450   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -0.3436   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -2.5553    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -2.7218   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -2.5610   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    3.1761   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.7552   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6273    1.7665    0.7726 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