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
    3.1852    0.2930    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    0.3538    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -0.6187   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -1.6611   -0.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.4222   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -1.3876   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -1.3058   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.7945    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    0.9550    0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1753    1.8751    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -0.2331    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -0.3130   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    1.3106    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -2.2921   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -0.4298   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -2.2159   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -1.2118    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    1.5092    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    2.3016    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    2.6985    1.3045 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