Summary

IMPPAT Phytochemical identifier: IMPHY017130

Phytochemical name: 1-Hexen-3-one

Synonymous chemical names:
1-hexen-3-one

External chemical identifiers:
CID:15395, ChEMBL:CHEMBL4092222, ZINC:ZINC000002039390, FDASRS:QH9D98Z86N, SureChEMBL:SCHEMBL195813, MolPort-000-004-334

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Chemical structure information

SMILES:
CCCC(=O)C=C

InChI:
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3

InChIKey:
JTHNLKXLWOXOQK-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=C

Functional groups:
C=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: 1.421

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Chemical structure download