Summary

IMPPAT Phytochemical identifier: IMPHY015234

Phytochemical name: 2,5-Octanedione

Synonymous chemical names:
2,5-octanedione

External chemical identifiers:
CID:6420399, ZINC:ZINC000002584520, SureChEMBL:SCHEMBL4084926, MolPort-002-501-809

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Chemical structure information

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

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

InChIKey:
SPDFSSLYVRCMDZ-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CCC=O)C

Functional groups:
CC(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: 0.779

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Chemical structure download