[(7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-yl] acetate
PubChem CID: 5315585
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKVJQLCJYKTDNL-UHXCPQQUSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.892 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.782 |
| Compound Name | [(7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.806935 |
| Inchi | InChI=1S/C20H26O3/c1-3-16-20(23-19(2)22)17-14-12-10-8-6-4-5-7-9-11-13-15-18-21/h6,8,10,12-13,15,20-21H,3,11,14,16-18H2,1-2H3/b8-6+,12-10+,15-13- |
| Smiles | CCCC(CC/C=C/C=C/C#CC#CC/C=C\CO)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients