Summary

IMPPAT Phytochemical identifier: IMPHY015574

Phytochemical name: Citronellyl valerate

Synonymous chemical names:
citronellyl valerate

External chemical identifiers:
CID:61416, ChEBI:171851, FDASRS:43TPH8V20B, SureChEMBL:SCHEMBL310419

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Chemical structure information

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

InChI:
InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3

InChIKey:
PFOJEJPZUVQHEH-UHFFFAOYSA-N

DeepSMILES:
CCCCC=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: 1.363

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Chemical structure download