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
    3.0030   -1.5203   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.5339   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -0.8026   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -1.9913   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958    0.3203    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.5502    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    2.7480    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    0.0616    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    0.9956    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -1.3558    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -0.9926   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -2.3163   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -1.9195    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    1.7254    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    3.6662    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    2.6909    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    2.8079   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347   -1.9417    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.8463   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140   -1.3456    0.1195 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