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
    3.2234   -0.8354   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.9839   -0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.1338    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    1.2416    0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.0104    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    1.0565    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    2.4376    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -1.3018    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3077   -2.3246   -0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927   -1.5339    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -1.0239   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.5803    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.2132   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.9292    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939    2.5434    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    3.1858    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    2.7151   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842   -0.8968    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9937   -1.4111   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -2.5749    0.5531 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