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
    2.2518   -1.7762    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -1.3142   -0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.0148    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    0.7435    0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    0.5373   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    1.7925    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    2.7655    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.3265   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.0932   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890   -1.7604   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -1.0912    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311   -1.8167   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -2.7703    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    2.1506   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    2.4896    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    2.8576    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    3.7820    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -2.2381    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -1.8463   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -2.2868   -1.3405 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