Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000050

Phytochemical name: Citronellyl propionate

Synonymous chemical names:
citronellyl proprionate, citronellyl propanoate, citronellyl propionate

External chemical identifiers:
CID:CID_8834, ChEMBL:CHEMBL3185956, ChEBI:CHEBI:171788, FDASRS:87R1092U7J, SureChEMBL:SCHEMBL396918, MolPort-003-912-431

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Chemical structure information

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

InChI:
InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3

InChIKey:
POPNTVRHTZDEBW-UHFFFAOYSA-N

DeepSMILES:
CCC=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: Fatty acids, Terpenoids

NP Classifier Superclass: Monoterpenoids, Fatty esters

NP Classifier Class: Acyclic monoterpenoids, Wax monoesters

NP-Likeness score: 1.552

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Chemical structure download