Summary

IMPPAT Phytochemical identifier: IMPHY017512

Phytochemical name: 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone

Synonymous chemical names:
3,4-didehydro-7,8-dihydro-β-ionone

External chemical identifiers:
CID:577126, ChEBI:88549, ZINC:ZINC000014822344, FDASRS:XZS4VD987O, SureChEMBL:SCHEMBL10460910

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Chemical structure information

SMILES:
CC(=O)CCC1=C(C)C=CCC1(C)C

InChI:
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3

InChIKey:
SQFRYZPEWOZAKJ-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCC=CC)C=CCC6C)C

Functional groups:
CC(C)=O, CC1=C(C)CCC=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.968

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Chemical structure download