Summary

IMPPAT Phytochemical identifier: IMPHY017177

Phytochemical name: 1,1,3-Trimethylcyclohexane

Synonymous chemical names:
1,1,3-trimethylcyclohexane, 3,3,5-trimethylcyclohexane

External chemical identifiers:
CID:18309, FDASRS:L13QEP2K04, SureChEMBL:SCHEMBL56901, MolPort-006-115-021

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Chemical structure information

SMILES:
CC1CCCC(C1)(C)C

InChI:
InChI=1S/C9H18/c1-8-5-4-6-9(2,3)7-8/h8H,4-7H2,1-3H3

InChIKey:
PYOLJOJPIPCRDP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6)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: 1.451

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Chemical structure download