Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010219

Phytochemical name: 1,2-Heptanediol

Synonymous chemical names:
heptane-1-2-diol

External chemical identifiers:
CID:CID_77302, SureChEMBL:SCHEMBL153368, MolPort-028-747-800

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Chemical structure information

SMILES:
CCCCCC(CO)O

InChI:
InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3

InChIKey:
GCXZDAKFJKCPGK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCO))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: 1.644

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Chemical structure download