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
    2.8824    0.5281   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    0.5391   -1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -0.1799   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -0.8526   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.1450   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.5902    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930    0.8213    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -0.9283   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -1.5970   -1.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -1.0426    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -0.4444   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    1.2731   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.8363   -3.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    1.1259    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -0.0289    2.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.0717    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    1.6885    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.1377    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.8907    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -1.2271    1.8221 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