Denudaquinol
PubChem CID: 102025310
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| Compound Synonyms | Denudaquinol, 1189105-40-5, HY-N10936, DA-72664, CS-0637626, methyl 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxyphenyl]acetate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5-dihydroxyphenyl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJFOYRHXOZSRFV-RIYZIHGNSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.754 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.498 |
| Compound Name | Denudaquinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.49060407826087 |
| Inchi | InChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)8-9-15-10-17(20)11-16(19(15)22)12-18(21)23-4/h6,8,10-11,20,22H,5,7,9,12H2,1-4H3/b14-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC(=C1)O)CC(=O)OC)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients