Summary

IMPPAT Phytochemical identifier: IMPHY007113

Phytochemical name: 3,3,6-Trimethylhepta-1,5-dien-4-one

Synonymous chemical names:
artemisia ketone, artemisia ketone, isoartemisia ketone

External chemical identifiers:
CID:68346, ZINC:ZINC000001846548, FDASRS:0JA03K53PD, SureChEMBL:SCHEMBL3159032

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Chemical structure information

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

InChI:
InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3

InChIKey:
OTYVBQZXUNBRTK-UHFFFAOYSA-N

DeepSMILES:
C=CCC=O)C=CC)C))))C)C

Functional groups:
C=CC, CC(=O)C=C(C)C

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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: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Irregular monoterpenoids

NP-Likeness score: 1.646

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Chemical structure download