Summary

IMPPAT Phytochemical identifier: IMPHY016380

Phytochemical name: 3-Methyl-4-octanone

Synonymous chemical names:
3-methyl-4-octanone

External chemical identifiers:
CID:4075149, SureChEMBL:SCHEMBL106298, MolPort-001-794-549

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Chemical structure information

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

InChI:
InChI=1S/C9H18O/c1-4-6-7-9(10)8(3)5-2/h8H,4-7H2,1-3H3

InChIKey:
NXTOCVYXABBSGX-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)CCC))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: 0.788

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Chemical structure download