1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one
PubChem CID: 15137899
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| Compound Synonyms | 138690-39-8, DTXSID10568883, 1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one, CHEMBL4551519, DTXCID50519657 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C14H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHSDENIHTXKOKS-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.918 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.438 |
| Compound Name | 1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)-2-methylbutan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6234886666666664 |
| Inchi | InChI=1S/C14H20O4/c1-6-7(2)11(15)10-12(16)8(3)14(18-5)9(4)13(10)17/h7,16-17H,6H2,1-5H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(=C1O)C)OC)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients