Summary

IMPPAT Phytochemical identifier: IMPHY016090

Phytochemical name: 4,5-Diethyloctane

Synonymous chemical names:
(m)octane,4,5-diethyl-

External chemical identifiers:
CID:519254, SureChEMBL:SCHEMBL1404786

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Chemical structure information

SMILES:
CCCC(C(CCC)CC)CC

InChI:
InChI=1S/C12H26/c1-5-9-11(7-3)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3

InChIKey:
XRVCHXCONYJHLU-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC)))CC)))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: 0.448

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Chemical structure download