Hexadecane-8,9-dione
PubChem CID: 10879668
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| Compound Synonyms | Hexadecane-8,9-dione, 8,9-hexadecanedione, CHEMBL1812858, 8,9-hexadecandione, 18229-29-3, SCHEMBL3869482, DTXSID70446916, BDBM50350328 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hexadecane-8,9-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT166, NPT203 |
| Xlogp | 5.6 |
| Molecular Formula | C16H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWRWTVQQOXCDEU-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.655 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.231 |
| Compound Name | Hexadecane-8,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.074766799999999 |
| Inchi | InChI=1S/C16H30O2/c1-3-5-7-9-11-13-15(17)16(18)14-12-10-8-6-4-2/h3-14H2,1-2H3 |
| Smiles | CCCCCCCC(=O)C(=O)CCCCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients