2-[(6Z)-2,9-dimethyldeca-2,6,8-trien-5-yl]-5,8-dihydroxynaphthalene-1,4-dione
PubChem CID: 5318957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(6Z)-2,9-dimethyldeca-2,6,8-trien-5-yl]-5,8-dihydroxynaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C22H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDAYTYODDHCCHB-ALCCZGGFSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -3.346 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.749 |
| Compound Name | 2-[(6Z)-2,9-dimethyldeca-2,6,8-trien-5-yl]-5,8-dihydroxynaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.752935230769232 |
| Inchi | InChI=1S/C22H24O4/c1-13(2)6-5-7-15(9-8-14(3)4)16-12-19(25)20-17(23)10-11-18(24)21(20)22(16)26/h5-8,10-12,15,23-24H,9H2,1-4H3/b7-5- |
| Smiles | CC(=CCC(/C=C\C=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients