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
    3.2126   -0.9843    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -1.0651    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    0.0707    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910    1.1325    0.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.0189   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -1.1792   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -1.3877   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    1.1389    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    1.0658   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.4460    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.5673   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.0557    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009   -1.5224    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -2.0337   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -1.1587    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -2.4744   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -0.8164   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    2.7099   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917    2.3444    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    3.2442    0.3811 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