Summary

IMPPAT Phytochemical identifier: IMPHY013749

Phytochemical name: 3-Pentanone

Synonymous chemical names:
diethyl ketone, pentan-3-one

External chemical identifiers:
CID:7288, ChEMBL:CHEMBL45315, ChEBI:87755, ZINC:ZINC000001648158, FDASRS:9SLZ98M9NK, SureChEMBL:SCHEMBL42679, MolPort-001-770-065

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Chemical structure information

SMILES:
CCC(=O)CC

InChI:
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

InChIKey:
FDPIMTJIUBPUKL-UHFFFAOYSA-N

DeepSMILES:
CCC=O)CC

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: 0.335

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Chemical structure download