[(3R,5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
PubChem CID: 163023676
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R,5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFLBRKFVSDXIMN-HPYNDUAGSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(3R,5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.6143621999999995 |
| Inchi | InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3/b5-4+,11-10+,13-12+/t19-/m1/s1 |
| Smiles | C/C=C/C#CC#C/C=C/C=C/C[C@H](CCOC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients