Summary

IMPPAT Phytochemical identifier: IMPHY001860

Phytochemical name: 2-Methylhexane

Synonymous chemical names:
2-methylhexane

External chemical identifiers:
CID:11582, ChEMBL:CHEMBL1797267, ZINC:ZINC000001615319, FDASRS:YI4679P2SP, SureChEMBL:SCHEMBL38853, MolPort-002-502-023

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Chemical structure information

SMILES:
CCCCC(C)C

InChI:
InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3

InChIKey:
GXDHCNNESPLIKD-UHFFFAOYSA-N

DeepSMILES:
CCCCCC)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Saturated hydrocarbons

ClassyFire Subclass: Alkanes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.523

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Chemical structure download