Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014295

Phytochemical name: Heptyl octanoate

Synonymous chemical names:
n-heptyl n-octanoate, heptyl octanoate

External chemical identifiers:
CID:CID_61342, ChEBI:CHEBI:172098, ZINC:ZINC000086022556, FDASRS:RV47OTT39J, SureChEMBL:SCHEMBL332428

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Chemical structure information

SMILES:
CCCCCCCOC(=O)CCCCCCC

InChI:
InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChIKey:
TZXWLJYLYILFGM-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCOC=O)CCCCCCC

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: 0.23

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Chemical structure download