Summary

IMPPAT Phytochemical identifier: IMPHY016184

Phytochemical name: 2-Butyl-1,1,3-trimethylcyclohexane

Synonymous chemical names:
1,3,3-trimethyl-2-butylcyclohexane

External chemical identifiers:
CID:549926, SureChEMBL:SCHEMBL3661700

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Chemical structure information

SMILES:
CCCCC1C(C)CCCC1(C)C

InChI:
InChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3

InChIKey:
PUUCZCJOATUHNE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC)CCCC6C)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: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.276

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Chemical structure download