Summary

IMPPAT Phytochemical identifier: IMPHY016088

Phytochemical name: 3-Ethyl-2-methylhexane

Synonymous chemical names:
(m) hexane,3-ethyl-2-methyl

External chemical identifiers:
CID:86067, SureChEMBL:SCHEMBL83532

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Chemical structure information

SMILES:
CCCC(C(C)C)CC

InChI:
InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3

InChIKey:
MVLOWDRGPHBNNF-UHFFFAOYSA-N

DeepSMILES:
CCCCCC)C))CC

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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: 1.218

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Chemical structure download