Summary

IMPPAT Phytochemical identifier: IMPHY006915

Phytochemical name: 2,6,6-Trimethyl-4-(tert-butylperoxy)bicyclo[3.1.1]hepta-2-ene

Synonymous chemical names:
2,6,6-trimethyl-bicyclo(3,1,1)-hepta-2-ene

External chemical identifiers:
CID:86128542

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Chemical structure information

SMILES:
CC1=CC(OOC(C)(C)C)C2CC1C2(C)C

InChI:
InChI=1S/C14H24O2/c1-9-7-12(15-16-13(2,3)4)11-8-10(9)14(11,5)6/h7,10-12H,8H2,1-6H3

InChIKey:
ATIMCIZAWRGFPL-UHFFFAOYSA-N

DeepSMILES:
CC=CCOOCC)C)C))))CCC6C4C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: Monoterpenoids

NP Classifier Class: Pinane monoterpenoids

NP-Likeness score: 2.062

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Chemical structure download