chempirical

Isocitric acid lactone

C6H6O6CAS 4702-32-3174.11 g/mol

Open in Covalent MOL file
OOHOOOHO
Carboxylic acidEsterLactone

Properties

Molecular formula
C6H6O6
Molar mass
174.11 g/mol
Exact mass
174.0164 Da
Melting point
162–163 °C
logP
-0.91Crippen estimate
Polar surface area
100.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
4702-32-3
SMILES
O=C1CC(C(=O)O)C(C(=O)O)O1
InChIKey
UKZDIMBDWHZXOK-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O6/c7-3-1-2(5(8)9)4(12-3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)

Weigh it out

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

Names and synonyms

6 names
  • Pentaric acid, 3-carboxy-2,3-dideoxy-, 1,4-lactone
  • Isocitric acid, γ-lactone
  • 2,3-Furandicarboxylic acid, tetrahydro-5-oxo-
  • 1,2,3-Propanetricarboxylic acid, 1-hydroxy-, γ-lactone
  • Isocitric lactone
  • NSC 95086

Work with Isocitric acid lactone

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

4-Oxo-1,2-cyclopentanedicarboxylic acid1703-61-345 % similar (±)-trans-1,2-Cyclobutanedicarboxylic acid1124-13-644 % similar cis-Epoxysuccinate16533-72-544 % similar Polyepoxysuccinic acid51274-37-444 % similar 1,2,3,4-Butanetetracarboxylic acid1703-58-843 % similar (2R)-Tetrahydro-5-oxo-2-furancarboxylic acid53558-93-342 % similar (+)-Dibenzoyltartaric acid17026-42-542 % similar L-Dibenzoyltartaric acid2743-38-642 % similar

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

Same formula

trans-Aconitic acid4023-65-8 Dehydroascorbic acid490-83-5 Aconitic acid499-12-7 cis-Aconitic acid585-84-2 Benzenehexol608-80-0

Elsewhere

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