Summary

IMPPAT Phytochemical identifier: IMPHY015720

Phytochemical name: Heptyl hexanoate

Synonymous chemical names:
heptyl hexanoate

External chemical identifiers:
CID:81464, ZINC:ZINC000001615264, SureChEMBL:SCHEMBL333834, MolPort-006-118-427

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Chemical structure information

SMILES:
CCCCCCCOC(=O)CCCCC

InChI:
InChI=1S/C13H26O2/c1-3-5-7-8-10-12-15-13(14)11-9-6-4-2/h3-12H2,1-2H3

InChIKey:
QEKCBKVWQYEUGY-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CCCCC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.26

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Chemical structure download