Summary

IMPPAT Phytochemical identifier: IMPHY017890

Phytochemical name: 3-Methylheptan-2-one

Synonymous chemical names:
3-methyl-2-heptanone

External chemical identifiers:
CID:92927, SureChEMBL:SCHEMBL859004, MolPort-006-114-234

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Chemical structure information

SMILES:
CCCCC(C(=O)C)C

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

InChIKey:
UHRZLJZZZDOHEX-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=O)C))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: 0.992

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Chemical structure download