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
    2.8456   -0.0149    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.4247    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -0.4545    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -1.6688    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048    0.0092   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.8562   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -2.3026    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    1.4351   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835    1.8153   -0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    2.4059   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.5507   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.6395    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    0.9109    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925   -0.4338   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -2.7888   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -2.5631    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -2.8160   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    3.4091   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    2.4659    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    2.2130   -1.1426 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