Np mrd loader

Record Information
Version2.0
Created at2024-09-10 22:58:00 UTC
Updated at2024-09-10 22:58:00 UTC
NP-MRD IDNP0334893
Secondary Accession NumbersNone
Natural Product Identification
Common Name10,12-Octacosanedione
Description10,12-Octacosanedione 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. 10,12-Octacosanedione is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 10,12-Octacosanedione has been detected, but not quantified in, fats and oils. This could make 10,12-octacosanedione a potential biomarker for the consumption of these foods.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H54O2
Average Mass422.7272 Da
Monoisotopic Mass422.41238 Da
IUPAC Nameoctacosane-10,12-dione
Traditional Nameoctacosane-10,12-dione
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-10-8-6-4-2/h3-26H2,1-2H3
InChI KeyZTFSMCSELVOHIY-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
logP9.5ALOGPS
logP11.07ChemAxon
logS-7.3ALOGPS
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 Count25ChemAxon
Refractivity131.96 m³·mol⁻¹ChemAxon
Polarizability57.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035540
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014232
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751792
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available