Summary

IMPPAT Phytochemical identifier: IMPHY007200

Phytochemical name: 2-Octanone

Synonymous chemical names:
2-octanone, octan-2-one

External chemical identifiers:
CID:8093, ChEMBL:CHEMBL18549, ChEBI:87434, ZINC:ZINC000001672808, FDASRS:J2G84H29AF, SureChEMBL:SCHEMBL43776, MolPort-001-787-588

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Chemical structure information

SMILES:
CCCCCCC(=O)C

InChI:
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

InChIKey:
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC=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: 0.804

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Chemical structure download