[(4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 2-methylbutanoate
PubChem CID: 5319531
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | FPLZCZIWZSNUDH-JPSRSCNUSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | [(4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(4E,6E,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 2-methylbutanoate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Esol | -3.0472614 |
| Inchi | InChI=1S/C19H24O4/c1-3-17(2)19(22)23-16-14-18(21)13-11-9-7-5-4-6-8-10-12-15-20/h7,9-13,17-18,20-21H,3,14-16H2,1-2H3/b9-7+,12-10+,13-11+ |
| Smiles | CCC(C)C(=O)OCCC(/C=C/C=C/C#CC#C/C=C/CO)O |
| Xlogp | 2.9 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C19H24O4 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients