Summary

IMPPAT Phytochemical identifier: IMPHY016363

Phytochemical name: 3-Heptanone

Synonymous chemical names:
3-heptanone

External chemical identifiers:
CID:7802, ChEBI:50139, ZINC:ZINC000001586745, FDASRS:10GA6SR3AT, SureChEMBL:SCHEMBL105902, MolPort-001-769-757

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Chemical structure information

SMILES:
CCCCC(=O)CC

InChI:
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3

InChIKey:
NGAZZOYFWWSOGK-UHFFFAOYSA-N

DeepSMILES:
CCCCC=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: 0.912

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Chemical structure download