Summary

IMPPAT Phytochemical identifier: IMPHY015222

Phytochemical name: 2,3-Octanedione

Synonymous chemical names:
2,3-octanedione

External chemical identifiers:
CID:11449, ChEBI:89053, ZINC:ZINC000001683674, FDASRS:267Z8UAR9Q, SureChEMBL:SCHEMBL146633

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Chemical structure information

SMILES:
CCCCCC(=O)C(=O)C

InChI:
InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3

InChIKey:
XCBBNTFYSLADTO-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=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: 0.763

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Chemical structure download