9,10-Dihydroxyheptadec-1-en-11,13-diyn-8-yl acetate
PubChem CID: 15730329
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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 | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLZOGDXJUCWBRY-UHFFFAOYSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -5.439 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.699 |
| Compound Name | 9,10-Dihydroxyheptadec-1-en-11,13-diyn-8-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5009597999999995 |
| Inchi | InChI=1S/C19H28O4/c1-4-6-8-10-12-14-17(21)19(22)18(23-16(3)20)15-13-11-9-7-5-2/h5,17-19,21-22H,2,4,6-7,9,11,13,15H2,1,3H3 |
| Smiles | CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients