1-(2,6-Dihydroxy-4-methoxyphenyl)butan-1-one
PubChem CID: 597630
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| Compound Synonyms | 1-(2,6-dihydroxy-4-methoxyphenyl)butan-1-one, Desapidinol, 437-72-9, Desaspidinol, 1-(2,6-Dihydroxy-4-methoxyphenyl)-1-butanone, SCHEMBL11851967, CHEBI:229100, SIAXRISTUAUQAK-UHFFFAOYSA-N, 1-(2,6-Dihydroxy-4-methoxyphenyl)-1-butanone # |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxyphenyl)butan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C11H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIAXRISTUAUQAK-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.978 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.886 |
| Compound Name | 1-(2,6-Dihydroxy-4-methoxyphenyl)butan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5929197999999993 |
| Inchi | InChI=1S/C11H14O4/c1-3-4-8(12)11-9(13)5-7(15-2)6-10(11)14/h5-6,13-14H,3-4H2,1-2H3 |
| Smiles | CCCC(=O)C1=C(C=C(C=C1O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients