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
    2.7636   -0.8632    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.9364    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    0.2158    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    1.2960    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758    0.1649   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.9753   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -2.2810   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    1.4092   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    1.3849   -0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.7127    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -0.7459   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.0357    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365   -1.7389    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711   -0.9924   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -2.4547    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -2.3078   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -3.1175   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    2.7372    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    2.9285   -0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    3.5281    0.1594 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