Summary

IMPPAT Phytochemical identifier: IMPHY010977

Phytochemical name: Hexadecan-2-one

Synonymous chemical names:
2-hexadecanone, hexadecan-2-one

External chemical identifiers:
CID:29251, ChEMBL:CHEMBL3273568, ZINC:ZINC000077293282, FDASRS:LW5WI8V19D, SureChEMBL:SCHEMBL308802, MolPort-003-931-259

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCC(=O)C

InChI:
InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3

InChIKey:
XCXKZBWAKKPFCJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCC=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: 0.425

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Chemical structure download