(2R,3R)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
PubChem CID: 102368592
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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 | 441.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C13H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJMXHGIVVFPAJY-HRFIDBLHSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -4.76 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.433 |
| Compound Name | (2R,3R)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4883763999999995 |
| Inchi | InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10+/t12-,13-/m1/s1 |
| Smiles | CC#CC#CC#C/C=C/[C@@H]1[C@H](O1)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all