Summary

IMPPAT Phytochemical identifier: IMPHY015573

Phytochemical name: Citronellyl octanoate

Synonymous chemical names:
citronellyl caprylate, citronellyl octanoate

External chemical identifiers:
CID:527286, SureChEMBL:SCHEMBL2171493

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Chemical structure information

SMILES:
CCCCCCCC(=O)OCCC(CCC=C(C)C)C

InChI:
InChI=1S/C18H34O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,17H,5-10,12-15H2,1-4H3

InChIKey:
RDBWSCQYUJLRGB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCC=O)OCCCCCC=CC)C)))))C

Functional groups:
CC=C(C)C, 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 alcohol esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 1.308

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Chemical structure download