Hentriacontane-14,16-dione
PubChem CID: 441489
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| Compound Synonyms | Hentriacontane-14,16-dione, 14,16-Hentriacontanedione, 24724-84-3, CHEBI:5660, DTXSID80331586, C08377, hentriacontan-14,16-dione, SCHEMBL5516505, DTXCID80282680, LMFA12000006, Q27106856 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | LZBJUTTUMRSJBP-UHFFFAOYSA-N |
| Rotatable Bond Count | 28.0 |
| Synonyms | 14,16-Hentriacontanedione |
| Heavy Atom Count | 33.0 |
| Compound Name | Hentriacontane-14,16-dione |
| Description | Hentriacontane-14,16-dione is a member of the class of compounds known as beta-diketones. Beta-diketones are organic compounds containing two keto groups separated by a single carbon atom. Thus, hentriacontane-14,16-dione is considered to be an oxygenated hydrocarbon lipid molecule. Hentriacontane-14,16-dione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Hentriacontane-14,16-dione can be found in common wheat, which makes hentriacontane-14,16-dione a potential biomarker for the consumption of this food product. |
| Exact Mass | 464.459 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.459 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 464.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hentriacontane-14,16-dione |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC |
| Xlogp | 13.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H60O2 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all