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
    3.1694    0.7694    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614    0.7426    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.4082    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248   -1.4730    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418   -0.4516    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.6467   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.9762   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111   -1.7312    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -2.7934    0.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -1.7987    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -0.2437   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    1.4394   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    1.1444    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    0.5690   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    2.7407   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    2.2506    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.9566   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130   -1.0981    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.7840    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.4536   -0.9240 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