Np mrd loader

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Record Information
Version1.0
Created at2023-10-08 12:02:23 UTC
Updated at2023-10-12 15:21:58 UTC
NP-MRD IDNP0331940
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-(4-Oxo-1H-quinol-2-yl)nonyl 2-hydroxy-4-methylvalerate
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H35NO4
Average Mass401.5470 Da
Monoisotopic Mass401.25661 Da
IUPAC Name9-(4-oxo-1,4-dihydroquinolin-2-yl)nonyl 2-hydroxy-4-methylpentanoate
Traditional Name9-(4-oxo-1H-quinolin-2-yl)nonyl 2-hydroxy-4-methylpentanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(O)C(=O)OCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
InChI Identifier
InChI=1/C24H35NO4/c1-18(2)16-23(27)24(28)29-15-11-7-5-3-4-6-8-12-19-17-22(26)20-13-9-10-14-21(20)25-19/h9-10,13-14,17-18,23,27H,3-8,11-12,15-16H2,1-2H3,(H,25,26)
InChI KeyOYIANKQQNWNUAU-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.8ChemAxon
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)1.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.63 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity118.52 m³·mol⁻¹ChemAxon
Polarizability48.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available