2-Hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID: 5320197
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJTUBQLWXQBGKD-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.947 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.222 |
| Compound Name | 2-Hydroxy-5-(3-hydroxy-3-methylbutyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.1873733777777774 |
| Inchi | InChI=1S/C15H22O3/c1-10(2)12-9-14(17)13(16)6-5-11(12)7-8-15(3,4)18/h5-6,9-10,18H,7-8H2,1-4H3,(H,16,17) |
| Smiles | CC(C)C1=CC(=O)C(=CC=C1CCC(C)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients