Tetradecane-7,8-dione
PubChem CID: 237515
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| Compound Synonyms | tetradecane-7,8-dione, 6305-47-1, CHEMBL1812857, 7,8-Tetradecanedione, NSC41139, DTXSID20285231, BDBM50350327, NSC-41139, PD119669 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 175.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tetradecane-7,8-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT166, NPT203 |
| Xlogp | 4.5 |
| Molecular Formula | C14H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSKKAJLPNIHYRI-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.742 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.674 |
| Compound Name | Tetradecane-7,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3524319999999994 |
| Inchi | InChI=1S/C14H26O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCC(=O)C(=O)CCCCCC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients