chempirical

Dimethyl 3-oxohexanedioate

C8H12O5CAS 5457-44-3188.18 g/mol

Open in Covalent MOL file
OOOOO
EsterKetone

Properties

Molecular formula
C8H12O5
Molar mass
188.18 g/mol
Exact mass
188.0685 Da
Boiling point
122 °C (at 0.5 Torr)
logP
0.07Crippen estimate
Polar surface area
69.7 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
5

Identifiers

CAS number
5457-44-3
SMILES
COC(=O)CCC(=O)CC(=O)OC
InChIKey
CMGTZMRSJJKAPM-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Hexanedioic acid, 3-oxo-, 1,6-dimethyl ester
  • Hexanedioic acid, 3-oxo-, dimethyl ester
  • Dimethyl 3-oxoadipate
  • Dimethyl β-ketoadipate
  • NSC 24878
  • 3-Oxoadipic acid dimethyl ester
  • 1,6-Dimethyl 3-oxohexanedioate
  • 3-Ketohexanedioic acid dimethyl ester

Work with Dimethyl 3-oxohexanedioate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,5-Dimethyl 3-oxopentanedioate1830-54-274 % similar Methyl 3-oxohexanoate30414-54-170 % similar Dimethyl succinate106-65-068 % similar Methyl 3-oxoheptanoate39815-78-666 % similar Methyl 3-oxopentanoate30414-53-063 % similar Dimethyl malonate108-59-861 % similar Methyl 4-chloroacetoacetate32807-28-661 % similar Methyl 4-methoxyacetoacetate41051-15-461 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,4-Dimethyl 2-acetylbutanedioate10420-33-4 Diethyl oxalacetate108-56-5 2,3-O-Isopropylidene-D-ribonolactone30725-00-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook