Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006186

Phytochemical name: 2-Methyloctane

Synonymous chemical names:
octane, 2-methyl, 2-Methyloctane, 2-methyl-octane, isononane, 2-methyloctane

External chemical identifiers:
CID:CID_18591, ZINC:ZINC000001602836, FDASRS:AV5KXW7I9L, SureChEMBL:SCHEMBL83991

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Chemical structure information

SMILES:
CCCCCCC(C)C

InChI:
InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3

InChIKey:
ZUBZATZOEPUUQF-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC)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: 0.74

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Chemical structure download