(6-Hydroxy-2-methylheptan-3-yl) hydrogen sulfate
PubChem CID: 5319969
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| Topological Polar Surface Area | 92.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6-hydroxy-2-methylheptan-3-yl) hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C8H18O5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPESHUOYYLJEQJ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.195 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.983 |
| Compound Name | (6-Hydroxy-2-methylheptan-3-yl) hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.087 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 226.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4896228000000002 |
| Inchi | InChI=1S/C8H18O5S/c1-6(2)8(5-4-7(3)9)13-14(10,11)12/h6-9H,4-5H2,1-3H3,(H,10,11,12) |
| Smiles | CC(C)C(CCC(C)O)OS(=O)(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients