(2R,3R)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
PubChem CID: 100991964
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Is Pains | False |
| Molecular Formula | C20H36O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXOTXZKHNZSWSZ-HBDZWIOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 14.0 |
| Compound Name | (2R,3R)-2-decyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.277 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 292.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 292.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.6057434 |
| Inchi | InChI=1S/C20H36O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h6,8,13,15,19-20H,3-5,7,9-12,14,16-18H2,1-2H3/b8-6-,15-13-/t19-,20-/m1/s1 |
| Smiles | CCCCCCCCCC[C@@H]1[C@H](O1)C/C=C\C/C=C\CC |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients