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
    3.6323   -0.3472    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    0.1882    0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.6052   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.7363   -0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.1317    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    1.0596    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    1.7776    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734   -1.0705   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.2076   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.8159   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.3618    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227   -0.6073   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -1.2829    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    1.6105    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    1.7831    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.4878    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    2.8756    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.3792    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -1.7977   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982   -0.1628   -1.1304 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