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
    2.9518    1.3315   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    1.0196   -0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.2330   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.0948   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.5485   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -1.7684   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -2.2185   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    0.4346    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    0.1293    0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.8005    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    0.5152   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    2.2643    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    1.4350   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -2.5040   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -2.1744    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.2751   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -1.6343   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    1.7982    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    2.4236    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    2.2994   -0.4236 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