Summary

IMPPAT Phytochemical identifier: IMPHY013771

Phytochemical name: 2,4-Dimethyl-3-pentanone

Synonymous chemical names:
2,4-dimethyi-3-pentanone*, 2,4-dimethyl-3-pentanone, isobutyrone

External chemical identifiers:
CID:11271, ChEMBL:CHEMBL3560924, ChEBI:87754, ZINC:ZINC000001653137, FDASRS:7AAP3A50IG, SureChEMBL:SCHEMBL25173, MolPort-001-783-822

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Chemical structure information

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

InChI:
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3

InChIKey:
HXVNBWAKAOHACI-UHFFFAOYSA-N

DeepSMILES:
CCC=O)CC)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: 0.303

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Chemical structure download