Summary

IMPPAT Phytochemical identifier: IMPHY011321

Phytochemical name: (E,E)-3,5-octadien-2-one

Synonymous chemical names:
(e,e)-3,5-octadien-2-one, 3,5-octadien-2-one, octa-3(e),5(e)-dien-2-one

External chemical identifiers:
CID:5352876, ZINC:ZINC000005761845, SureChEMBL:SCHEMBL309595

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Chemical structure information

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

InChI:
InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+

InChIKey:
LWRKMRFJEUFXIB-YTXTXJHMSA-N

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

Functional groups:
C/C=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: 2.104

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Chemical structure download