16-Heptadecyne-1,2,4-triol, 1-acetate, (2S,4S)-
PubChem CID: 179422
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 24607-06-5, 16-Heptadecyne-1,2,4-triol, 1-acetate, (2S,4S)-, [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate, AVOCADYNE ACETATE, 1-?Acetoxy-?2,?4-?dihydroxyheptadec-?16-?yne, ((2S,4S)-2,4-dihydroxyheptadec-16-ynyl) acetate, SCHEMBL12235380, DTXSID80947505, (2s,4s)-2,4-dihydroxyheptadec-16-ynyl acetate, (2S,4S)-2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE |
|---|---|
| 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 | [(2S,4S)-2,4-dihydroxyheptadec-16-ynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C19H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAKAZHIACKJNNB-OALUTQOASA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -3.526 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.203 |
| Compound Name | 16-Heptadecyne-1,2,4-triol, 1-acetate, (2S,4S)- |
| 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/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3/t18-,19-/m0/s1 |
| Smiles | CC(=O)OC[C@H](C[C@H](CCCCCCCCCCCC#C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients