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
    2.0005   -1.5012   -1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.1807   -0.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.1326   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    1.0201   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    0.4547    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    1.7189    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    2.8309    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.5823    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.2831    1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -1.9866    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -2.1498   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1392   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.5908   -1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949    1.9316    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    2.9248   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    3.7827    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    2.7657    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -2.3746    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -2.1260   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -2.6477    0.9187 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