5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)nonan-3-one
PubChem CID: 9943598
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| Compound Synonyms | CHEMBL4072624, SCHEMBL20668178 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)nonan-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C16H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZLXEKNVCWMYHI-UHFFFAOYSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)nonan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6048568 |
| Inchi | InChI=1S/C16H24O4/c1-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(10-12)20-2/h7,9-10,13,17,19H,3-6,8,11H2,1-2H3 |
| Smiles | CCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients