Summary

IMPPAT Phytochemical identifier: IMPHY015148

Phytochemical name: 1,2,3-Trimethylcyclohexane

Synonymous chemical names:
1,2,3-trimethylcyclohexane

External chemical identifiers:
CID:15507, SureChEMBL:SCHEMBL451346

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Chemical structure information

SMILES:
CC1C(C)CCCC1C

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

InChIKey:
DQTVJLHNWPRPPH-UHFFFAOYSA-N

DeepSMILES:
CCCC)CCCC6C

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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: 0.817

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Chemical structure download