Summary

IMPPAT Phytochemical identifier: IMPHY006337

Phytochemical name: 1-Octen-3-one

Synonymous chemical names:
1-octen-3-one, amyl vinyl ketone

External chemical identifiers:
CID:61346, ChEMBL:CHEMBL3186486, ChEBI:88900, ZINC:ZINC000001850834, FDASRS:7LT7Z4Q9XR, SureChEMBL:SCHEMBL84084, MolPort-003-960-136

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Chemical structure information

SMILES:
CCCCCC(=O)C=C

InChI:
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3

InChIKey:
KLTVSWGXIAYTHO-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=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: 1.358

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Chemical structure download