Summary

IMPPAT Phytochemical identifier: IMPHY016258

Phytochemical name: 2-Methyl-4-(2,6,6-trimethylcyclohex-1-enyl)but-2-en-1-ol

Synonymous chemical names:
2-methyl-4-(2,6,6-trimethyl-cyclohex-1-enyl)but-2-en-1-ol

External chemical identifiers:
CID:569166, SureChEMBL:SCHEMBL9267380

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Chemical structure information

SMILES:
OCC(=CCC1=C(C)CCCC1(C)C)C

InChI:
InChI=1S/C14H24O/c1-11(10-15)7-8-13-12(2)6-5-9-14(13,3)4/h7,15H,5-6,8-10H2,1-4H3

InChIKey:
WQRBKVJYXWPIHN-UHFFFAOYSA-N

DeepSMILES:
OCC=CCC=CC)CCCC6C)C)))))))))C

Functional groups:
CC(C)=C(C)C, CC=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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.586

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Chemical structure download