Summary

IMPPAT Phytochemical identifier: IMPHY012167

Phytochemical name: 2,3-Hexanedione

Synonymous chemical names:
2,3-hexane-dione, 2,3-hexanedione

External chemical identifiers:
CID:19707, ChEMBL:CHEMBL3187497, ChEBI:87583, ZINC:ZINC000001663923, FDASRS:559ANR3NVS, SureChEMBL:SCHEMBL108066, MolPort-003-926-468

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Chemical structure information

SMILES:
CCCC(=O)C(=O)C

InChI:
InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3

InChIKey:
MWVFCEVNXHTDNF-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=O)C

Functional groups:
CC(=O)C(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 0.7

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Chemical structure download