Summary

IMPPAT Phytochemical identifier: IMPHY008015

Phytochemical name: 1,1,6-Trimethyltetralin

Synonymous chemical names:
1,1,6-trimethyltetralin, ionene

External chemical identifiers:
CID:68057, ChEBI:87604, ZINC:ZINC000091356164, FDASRS:B2ZN1K7W3Q, SureChEMBL:SCHEMBL213183, MolPort-006-111-385

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Chemical structure information

SMILES:
Cc1ccc2c(c1)CCCC2(C)C

InChI:
InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3

InChIKey:
LTMQZVLXCLQPCT-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)CCCC6C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Himachalane sesquiterpenoids

NP-Likeness score: 0.706

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Chemical structure download