[(3S,8S,9Z)-3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl] acetate
PubChem CID: 162927224
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,8S,9Z)-3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HLVQUNXVXXEPER-QQGHQYIOSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.653 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.186 |
| Compound Name | [(3S,8S,9Z)-3-hydroxypentadeca-1,9,14-trien-4,6-diyn-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 272.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1110328 |
| Inchi | InChI=1S/C17H20O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h4-5,9,13,16-17,19H,1-2,6-8H2,3H3/b13-9-/t16-,17-/m0/s1 |
| Smiles | CC(=O)O[C@@H](/C=C\CCCC=C)C#CC#C[C@H](C=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients