2,9-Dimethyldecan-5-one
PubChem CID: 110392
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| Compound Synonyms | 2,9-dimethyldecan-5-one, SCHEMBL110410, DTXSID50873948, DCKZDPOUHNXIBI-UHFFFAOYSA-N, EINECS 271-043-2, AKOS021480436, NS00062123, 1139802-51-9 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | DCKZDPOUHNXIBI-UHFFFAOYSA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 7.0 |
| Synonyms | C12-ketones, Ketones, C12-branched |
| Heavy Atom Count | 13.0 |
| Compound Name | 2,9-Dimethyldecan-5-one |
| Description | Ketones is a member of the class of compounds known as ketones. Ketones are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ketones can be found in ceylon cinnamon, chinese cinnamon, and cornmint, which makes ketones a potential biomarker for the consumption of these food products. In chemistry, a ketone (alkanone) is an organic compound with the structure RC(=O)R', where R and R' can be a variety of carbon-containing substituents. Ketones and aldehydes are simple compounds that contain a carbonyl group (a carbon-oxygen double bond). They are considered "simple" because they do not have reactive groups like −OH or −Cl attached directly to the carbon atom in the carbonyl group, as in carboxylic acids containing −COOH. Many ketones are known and many are of great importance in industry and in biology. Examples include many sugars (ketoses) and the industrial solvent acetone, which is the smallest ketone . |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.183 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 184.32 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,9-dimethyldecan-5-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.870702599999999 |
| Inchi | InChI=1S/C12H24O/c1-10(2)6-5-7-12(13)9-8-11(3)4/h10-11H,5-9H2,1-4H3 |
| Smiles | CC(C)CCCC(=O)CCC(C)C |
| Xlogp | 3.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C12H24O |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all