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
    2.0531   -1.5677    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624   -1.2367    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    0.0831    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    0.9284    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    0.4631   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.7232   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    2.8037    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.4873   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.1300   -1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.9356   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -0.6815    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -1.8826    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -2.4166    1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    1.9631   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    3.7587    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    2.9618    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    2.6431    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115   -2.5417   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -2.0994   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -2.3491   -0.0574 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