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
    2.8266   -0.5715    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    0.1167    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -0.5688   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -1.8231   -0.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767    0.1728   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -0.4423   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -1.8995   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.6169    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.2247    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.3518    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -0.5523    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -1.5856   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.0037   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.1496   -0.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -2.3474    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490   -2.2835   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890   -2.3392   -1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.1354    1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    2.1939   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    3.4550    0.1792 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