Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013709

Phytochemical name: Citronellyl hexanoate

Synonymous chemical names:
citronellyl hexanoate

External chemical identifiers:
CID:CID_114416, ChEBI:CHEBI:170090, SureChEMBL:SCHEMBL560301

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Chemical structure information

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

InChI:
InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3

InChIKey:
KNYRCCKTQMBSFP-UHFFFAOYSA-N

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

Functional groups:
COC(C)=O, CC=C(C)C

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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: 1.394

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Chemical structure download