Summary

IMPPAT Phytochemical identifier: IMPHY016180

Phytochemical name: 1,3-Dimethylcyclohexane

Synonymous chemical names:
1,3-dimethylcyclohexane

External chemical identifiers:
CID:11564, ChEMBL:CHEMBL1952259, SureChEMBL:SCHEMBL132918, MolPort-003-910-912

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Chemical structure information

SMILES:
CC1CCCC(C1)C

InChI:
InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3

InChIKey:
SGVUHPSBDNVHKL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6)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: 0.201

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Chemical structure download