Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018149

Phytochemical name: 3,5,5-Trimethylcyclohexene

Synonymous chemical names:
3,5,5-Trimethylcyclohexene

External chemical identifiers:
CID:CID_79132

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Chemical structure information

SMILES:
CC1C=CCC(C1)(C)C

InChI:
InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4-5,8H,6-7H2,1-3H3

InChIKey:
CBERVMGFVLWZSU-UHFFFAOYSA-N

DeepSMILES:
CCC=CCCC6)C)C

Functional groups:
CC=CC

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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: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Olefins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP-Likeness score: 2.496

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Chemical structure download