Summary

IMPPAT Phytochemical identifier: IMPHY015411

Phytochemical name: 5-Methylheptan-3-one

Synonymous chemical names:
5-methyl-3 -heptanone, 5-methyl-3-heptanone

External chemical identifiers:
CID:7822, FDASRS:9RQ13D247K, SureChEMBL:SCHEMBL104058, MolPort-003-938-553

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Chemical structure information

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

InChI:
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

InChIKey:
PSBKJPTZCVYXSD-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)CC))))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: 1.053

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Chemical structure download