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
    2.8064   -0.5438    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.7793    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.3179   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    1.4213   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    0.1617   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.2163   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    2.5459   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -1.1439    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -1.2444    0.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -2.3558    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.1893   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514   -1.4789    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838   -0.1711    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.0715   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.9985    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    2.5552   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    3.2624   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516   -3.2522    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526   -2.5903   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -2.1805    1.4499 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