rel-(9R,10R)-9,10-Dihydroxyhexadecanoic acid
PubChem CID: 14211733
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| Compound Synonyms | HY-165976, rel-(9R,10R)-9,10-Dihydroxyhexadecanoic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 231.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10R)-9,10-dihydroxyhexadecanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C16H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHWBJDVXYSGJET-HUUCEWRRSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.768 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.557 |
| Compound Name | rel-(9R,10R)-9,10-Dihydroxyhexadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.42 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2620535999999993 |
| Inchi | InChI=1S/C16H32O4/c1-2-3-4-8-11-14(17)15(18)12-9-6-5-7-10-13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15-/m1/s1 |
| Smiles | CCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients