Summary

IMPPAT Phytochemical identifier: IMPHY017311

Phytochemical name: 2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-

Synonymous chemical names:
4-oxo-7,8-dihydro-β-ionol

External chemical identifiers:
CID:520295, SureChEMBL:SCHEMBL11375248

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Chemical structure information

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

InChI:
InChI=1S/C13H22O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h9,14H,5-8H2,1-4H3

InChIKey:
KNHUHSLRIKTCIY-UHFFFAOYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.195

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Chemical structure download