1-(3-Heptyloxiran-2-yl)non-8-en-3,5-diyne-1,2,7-triol
PubChem CID: 5320689
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-heptyloxiran-2-yl)non-8-en-3,5-diyne-1,2,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C18H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKKORMFLDIWTDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.446 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.296 |
| Compound Name | 1-(3-Heptyloxiran-2-yl)non-8-en-3,5-diyne-1,2,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8781923999999997 |
| Inchi | InChI=1S/C18H26O4/c1-3-5-6-7-8-13-16-18(22-16)17(21)15(20)12-10-9-11-14(19)4-2/h4,14-21H,2-3,5-8,13H2,1H3 |
| Smiles | CCCCCCCC1C(O1)C(C(C#CC#CC(C=C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients