1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-methylpropan-1-one
PubChem CID: 14282611
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL470259 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUADKQOMMLPDOK-OQLLNIDSSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.023 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.55 |
| Compound Name | 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-methylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.224728 |
| Inchi | InChI=1S/C20H28O4/c1-13(2)7-6-8-15(5)9-10-24-16-11-17(21)19(18(22)12-16)20(23)14(3)4/h7,9,11-12,14,21-22H,6,8,10H2,1-5H3/b15-9+ |
| Smiles | CC(C)C(=O)C1=C(C=C(C=C1O)OC/C=C(\C)/CCC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Jovis (Plant) Rel Props:Source_db:npass_chem_all