((2R,4R)-2,4-dihydroxyheptadec-16-ynyl) acetate
PubChem CID: 9973671
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| Compound Synonyms | 365414-85-3, ((2R,4R)-2,4-dihydroxyheptadec-16-ynyl) acetate, [(2R,4R)-2,4-dihydroxyheptadec-16-ynyl] acetate, (2R,4R)-1-Acetoxy-2,4-dihydroxyheptadec-16-yne, Avocadyne Acetate, (2R,4R)-1-Acetoxy-2,4-dihydroxyheptadec-16-yne, 990-691-3 |
|---|---|
| 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)-2,4-dihydroxyheptadec-16-ynyl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C19H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAKAZHIACKJNNB-RTBURBONSA-N |
| Fcsp3 | 0.8421052631578947 |
| Rotatable Bond Count | 16.0 |
| Compound Name | ((2R,4R)-2,4-dihydroxyheptadec-16-ynyl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3/t18-,19-/m1/s1 |
| Smiles | CC(=O)OC[C@@H](C[C@@H](CCCCCCCCCCCC#C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients