3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-5-methoxy-
PubChem CID: 11771257
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| Compound Synonyms | 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-5-methoxy-, 626200-64-4, 1-(4-HYDROXY-3-METHOXYPHENYL)-5-METHOXYDECAN-3-ONE, CHEMBL3526544, DTXSID20472260, MEGxp0_001215, SCHEMBL17301636, ACon1_000978, DTXCID60423074, FBIPGCRLBUAKTF-UHFFFAOYSA-N, BDBM50210065, NCGC00169793-01, 5-methoxy-1-(4-hydroxy-3-methoxyphenyl)-3-decanone, 5-methoxy-1-(4'-hydroxy-3'-methoxyphenyl)-decan-3-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)-5-methoxydecan-3-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C18H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBIPGCRLBUAKTF-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 3-Decanone, 1-(4-hydroxy-3-methoxyphenyl)-5-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 308.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.521209781818182 |
| Inchi | InChI=1S/C18H28O4/c1-4-5-6-7-16(21-2)13-15(19)10-8-14-9-11-17(20)18(12-14)22-3/h9,11-12,16,20H,4-8,10,13H2,1-3H3 |
| Smiles | CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients