[(4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylbutanoate
PubChem CID: 5319529
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | WJQQGLCBGRPHBP-AUVZEZIHSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | [(4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(4E,6E,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylbutanoate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Esol | -3.5412908000000005 |
| Inchi | InChI=1S/C21H26O5/c1-4-18(2)21(24)26-20(15-17-25-19(3)23)14-12-10-8-6-5-7-9-11-13-16-22/h8,10-14,18,20,22H,4,15-17H2,1-3H3/b10-8+,13-11+,14-12+ |
| Smiles | CCC(C)C(=O)OC(CCOC(=O)C)/C=C/C=C/C#CC#C/C=C/CO |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C21H26O5 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients