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
    3.1818   -0.1544   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.2187   -0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.7124   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545   -1.8694   -0.6834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.3727   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.2713   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -1.0358    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825    0.9533    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0767    1.2464    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    2.0287    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -1.2480   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.3843    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.1961   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -2.2758   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -0.2649   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -1.9961   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -0.7798    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    2.9839    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    1.7361    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    2.2330   -0.3576 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