8-Methoxy-9-O-Isobutyrylthymol
PubChem CID: 11065379
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| Compound Synonyms | 8-methoxy-9-O-isobutyrylthymol, CHEBI:67431, [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate, (2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl) 2-methylpropanoate, CHEMBL1795995, Q27135895, 2-(2-Hydroxy-4-methylphenyl)-2-methoxypropyl 2-methylpropanoic acid, 361541-63-1 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUQOFHFHZAKXEM-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.965 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.157 |
| Compound Name | 8-Methoxy-9-O-Isobutyrylthymol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0551736105263156 |
| Inchi | InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)(COC(=O)C(C)C)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all