Summary

IMPPAT Phytochemical identifier: IMPHY017254

Phytochemical name: 2,2,3-Trimethylhexane

Synonymous chemical names:
hexane,2,2,3-trimethyl

External chemical identifiers:
CID:28021, SureChEMBL:SCHEMBL84256

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Chemical structure information

SMILES:
CCCC(C(C)(C)C)C

InChI:
InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3

InChIKey:
CBVFSZDQEHBJEQ-UHFFFAOYSA-N

DeepSMILES:
CCCCCC)C)C))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: 0.417

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Chemical structure download