Np mrd loader

Record Information
Version2.0
Created at2024-09-11 01:39:34 UTC
Updated at2024-09-11 01:39:34 UTC
NP-MRD IDNP0335448
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,7-Hexacosanedione
Description5,7-Hexacosanedione 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. 5,7-Hexacosanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5,7-Hexacosanedione has been detected, but not quantified in, fats and oils. This could make 5,7-hexacosanedione a potential biomarker for the consumption of these foods.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H50O2
Average Mass394.6740 Da
Monoisotopic Mass394.38108 Da
IUPAC Namehexacosane-5,7-dione
Traditional Namehexacosane-5,7-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC
InChI Identifier
InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-6-4-2/h3-24H2,1-2H3
InChI KeyYQRDDYBTAIQGSK-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
logP9.2ALOGPS
logP10.18ChemAxon
logS-7.2ALOGPS
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 Count23ChemAxon
Refractivity122.76 m³·mol⁻¹ChemAxon
Polarizability53.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035553
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014245
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751797
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available