[(2R,4R)-1,2-dihydroxyheptadec-16-yn-4-yl] acetate
PubChem CID: 26500368
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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 | 332.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,4R)-1,2-dihydroxyheptadec-16-yn-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C19H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHGZOCAZNHYWAL-RTBURBONSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.239 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.047 |
| Compound Name | [(2R,4R)-1,2-dihydroxyheptadec-16-yn-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8699573999999997 |
| Inchi | InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h1,18-20,22H,4-16H2,2H3/t18-,19-/m1/s1 |
| Smiles | CC(=O)O[C@H](CCCCCCCCCCCC#C)C[C@H](CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients