3-Hydroxymegastigman-9-one
PubChem CID: 91748727
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| Compound Synonyms | 3-hydroxymegastigman-9-one, GZFXCGAUFAQBLT-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(4-hydroxy-2,2,6-trimethylcyclohexyl)butan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C13H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZFXCGAUFAQBLT-UHFFFAOYSA-N |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3-Hydroxymegastigman-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 212.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 212.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 212.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4389646000000003 |
| Inchi | InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9,11-12,15H,5-8H2,1-4H3 |
| Smiles | CC1CC(CC(C1CCC(=O)C)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients