(2S,3S)-2-dec-9-en-1,3,5,7-tetraynyl-3-methyloxirane
PubChem CID: 162922576
Connections displayed (default: 10).
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-dec-9-en-1,3,5,7-tetraynyl-3-methyloxirane |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C13H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFHUMVBFESKVLU-STQMWFEESA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.887 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.831 |
| Compound Name | (2S,3S)-2-dec-9-en-1,3,5,7-tetraynyl-3-methyloxirane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5574772 |
| Inchi | InChI=1S/C13H8O/c1-3-4-5-6-7-8-9-10-11-13-12(2)14-13/h3,12-13H,1H2,2H3/t12-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H](O1)C#CC#CC#CC#CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Obscura (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Ramosissima (Plant) Rel Props:Source_db:cmaup_ingredients