3,5-Dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID: 70584152
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| Compound Synonyms | CHEMBL3809910, SCHEMBL11428233 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUZJNOPCRHZNSG-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -6.632 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.358 |
| Compound Name | 3,5-Dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5020545999999997 |
| Inchi | InChI=1S/C13H18O4/c1-6(2)9(14)8-10(15)7(3)11(16)13(4,5)12(8)17/h6,15-16H,1-5H3 |
| Smiles | CC1=C(C(C(=O)C(=C1O)C(=O)C(C)C)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leptospermum Scoparium (Plant) Rel Props:Source_db:cmaup_ingredients