Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000224

Phytochemical name: Citronellol

Synonymous chemical names:
citronellol, beta-citronellol, *citronellol?, beta-CITRONELLOL, (+/-)-

External chemical identifiers:
CID:CID_8842, ChEMBL:CHEMBL395827, ChEBI:CHEBI:50462, FDASRS:565OK72VNF, SureChEMBL:SCHEMBL21320, MolPort-001-769-687

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Chemical structure information

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

InChI:
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

InChIKey:
QMVPMAAFGQKVCJ-UHFFFAOYSA-N

DeepSMILES:
OCCCCCC=CC)C)))))C

Functional groups:
CO, CC=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.504

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Chemical structure download