(3R,4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diyne-1,3,14-triol
PubChem CID: 92033960
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R,4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diyne-1,3,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQSKRWNYOUTNSM-YSGXWUQLSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.995 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.711 |
| Compound Name | (3R,4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diyne-1,3,14-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -1.5486297999999998 |
| Inchi | InChI=1S/C14H16O3/c15-12-9-7-5-3-1-2-4-6-8-10-14(17)11-13-16/h4,6-10,14-17H,11-13H2/b6-4+,9-7+,10-8+/t14-/m0/s1 |
| Smiles | C(CO)[C@H](/C=C/C=C/C#CC#C/C=C/CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients