Np mrd loader

Record Information
Version2.0
Created at2024-09-11 01:06:15 UTC
Updated at2024-09-11 01:06:16 UTC
NP-MRD IDNP0335328
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,6-Nonadecanedione
Description4,6-Nonadecanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 4,6-Nonadecanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4,6-Nonadecanedione has been detected, but not quantified in, fats and oils. This could make 4,6-nonadecanedione a potential biomarker for the consumption of these foods.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC19H36O2
Average Mass296.4879 Da
Monoisotopic Mass296.27153 Da
IUPAC Namenonadecane-4,6-dione
Traditional Namenonadecane-4,6-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)CCC
InChI Identifier
InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h3-17H2,1-2H3
InChI KeyASSQAPAKOQZNJP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-diketones
Alternative Parents
Substituents
  • 1,3-diketone
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP6.66ALOGPS
logP7.06ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity90.56 m³·mol⁻¹ChemAxon
Polarizability39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035575
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014267
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91713156
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available