Summary

IMPPAT Phytochemical identifier: IMPHY013870

Phytochemical name: 4,5-Octanedione

Synonymous chemical names:
octane-4,5-dione

External chemical identifiers:
CID:138508, ChEMBL:CHEMBL1812854, ZINC:ZINC000001602517, FDASRS:9OCI30QIY0, SureChEMBL:SCHEMBL108642

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Chemical structure information

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

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

InChIKey:
XYZAPOXYXNIBEU-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=O)CCC

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: 0.271

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Chemical structure download