Summary

IMPPAT Phytochemical identifier: IMPHY017240

Phytochemical name: (1S,2S,4S)-1,2,4-trimethylcyclohexane

Synonymous chemical names:
1alpha,2β,4β-trimethylcyclohexane

External chemical identifiers:
CID:252327, ZINC:ZINC000001561952

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Chemical structure information

SMILES:
C[C@H]1CC[C@@H]([C@H](C1)C)C

InChI:
InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m0/s1

InChIKey:
VCJPCEVERINRSG-CIUDSAMLSA-N

DeepSMILES:
C[C@H]CC[C@@H][C@H]C6)C))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Saturated hydrocarbons

ClassyFire Subclass: Cycloalkanes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 1.145

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Chemical structure download