Summary

IMPPAT Phytochemical identifier: IMPHY012269

Phytochemical name: 1,3-Octanediol

Synonymous chemical names:
octane 1,3-diol

External chemical identifiers:
CID:90927, SureChEMBL:SCHEMBL304078, MolPort-023-314-189

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Chemical structure information

SMILES:
CCCCCC(CCO)O

InChI:
InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3

InChIKey:
DCTMXCOHGKSXIZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCO)))O

Functional groups:
CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: 1.819

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Chemical structure download