[(3R,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate
PubChem CID: 163015088
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILXATFYUJVFIQN-UREPFWARSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.373 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.88 |
| Compound Name | [(3R,4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.9653614 |
| Inchi | InChI=1S/C19H24O4/c1-17(2)16-19(22)23-15-13-18(21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,17-18,20-21H,13-16H2,1-2H3/b8-6+,11-9+,12-10+/t18-/m0/s1 |
| Smiles | CC(C)CC(=O)OCC[C@H](/C=C/C=C/C#CC#C/C=C/CO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients