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
    3.5247   -0.5148    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    0.0360    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.6880   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -1.8456   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481   -0.1678   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -0.9654   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.7454   -1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    1.1419    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926    1.8038    0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.8350    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.1647    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295   -1.5143    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.5246    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -1.9969   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -0.1622   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -1.7381   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.3459   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    1.7791   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672    2.9291    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3130    1.5195    1.0526 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