(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxyundecan-3-one
PubChem CID: 162825713
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxyundecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGDUZYZCUABRSP-INIZCTEOSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.837 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.319 |
| Compound Name | (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxyundecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7413024782608693 |
| Inchi | InChI=1S/C19H30O4/c1-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22-2)19(13-15)23-3/h10,12-13,16,20H,4-9,11,14H2,1-3H3/t16-/m0/s1 |
| Smiles | CCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients