Record Information
Version1.0
Creation date2010-04-08 22:09:24 UTC
Update date2019-11-26 03:04:25 UTC
Primary IDFDB010984
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Undecyl-4(1H)-quinolinone N-oxide
Description2-Undecyl-4(1H)-quinolinone N-oxide belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. 2-Undecyl-4(1H)-quinolinone N-oxide has been detected, but not quantified in, herbs and spices. This could make 2-undecyl-4(1H)-quinolinone N-oxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Undecyl-4(1H)-quinolinone N-oxide.
CAS Number2503-86-8
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00032 g/LALOGPS
logP4.88ALOGPS
logS-6ALOGPS
pKa (Strongest Acidic)13.6ChemAxon
pKa (Strongest Basic)0.098ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.35 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity106.25 m³·mol⁻¹ChemAxon
Polarizability38.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H28NO2
IUPAC name1,4-dioxo-2-undecyl-1,4-dihydro-1λ⁵-quinolin-1-yl
InChI IdentifierInChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21(17)23/h11-12,14-16,21H,2-10,13H2,1H3
InChI KeyPVFSIEJKJIGBCQ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCC1=CC(=O)C2=C(C=CC=C2)[N]1=O
Average Molecular Weight314.4418
Monoisotopic Molecular Weight314.212004145
Classification
Description Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Dihydroquinolone
  • Dihydroquinoline
  • Aryl ketone
  • Benzenoid
  • Ketone
  • Disubstituted n-oxide
  • N-oxide
  • Azacycle
  • Organic nitrogen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32995
CRC / DFC (Dictionary of Food Compounds) IDFXR16-V:FXR12-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
No data available in table
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference