Summary

IMPPAT Phytochemical identifier: IMPHY000035

Phytochemical name: 2,6,6-Trimethylcyclohexene-1-methanol

Synonymous chemical names:
beta-cyclogeraniol

External chemical identifiers:
CID:111664, ChEBI:167402, ZINC:ZINC000005766353, SureChEMBL:SCHEMBL4666701, MolPort-003-846-086

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Chemical structure information

SMILES:
OCC1=C(C)CCCC1(C)C

InChI:
InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3

InChIKey:
QWNGCDQJLXENDZ-UHFFFAOYSA-N

DeepSMILES:
OCC=CC)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.209

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Chemical structure download