[(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] acetate
PubChem CID: 15504763
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| Compound Synonyms | CHEMBL342018 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9ES14 |
| Iupac Name | [(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHFODISPAOYBLZ-PDYGGIGGSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.357 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.011 |
| Compound Name | [(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.578067599999999 |
| Inchi | InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3/b7-5+,11-9+,16-13+/t19-/m1/s1 |
| Smiles | CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCOC(=O)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all