Summary

IMPPAT Phytochemical identifier: IMPHY015243

Phytochemical name: Diisobutyl ketone

Synonymous chemical names:
2,6-dimethyl-4-heptanone

External chemical identifiers:
CID:7958, ChEMBL:CHEMBL3182186, ChEBI:89195, ZINC:ZINC000001706746, FDASRS:V52W30H1BU, SureChEMBL:SCHEMBL36990, MolPort-001-793-397

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Chemical structure information

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

InChI:
InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey:
PTTPXKJBFFKCEK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)CCC)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: 0.796

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Chemical structure download