Summary

IMPPAT Phytochemical identifier: IMPHY016366

Phytochemical name: 3-Hexen-2-one

Synonymous chemical names:
3-hexen-2-one, 3­-hexen-2-one

External chemical identifiers:
CID:5367744, ZINC:ZINC000002031166, SureChEMBL:SCHEMBL319621

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Chemical structure information

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

InChI:
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3/b5-4+

InChIKey:
LPCWMYHBLXLJJQ-SNAWJCMRSA-N

DeepSMILES:
CC/C=C/C=O)C

Functional groups:
C/C=C/C(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: 1.83

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Chemical structure download