(2E,10E)-trideca-2,10,12-trien-4,6,8-triyn-1-ol
PubChem CID: 14729088
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,10E)-trideca-2,10,12-trien-4,6,8-triyn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C13H10O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHERCADPJNOCBH-NEVCXRMESA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.454 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.078 |
| Compound Name | (2E,10E)-trideca-2,10,12-trien-4,6,8-triyn-1-ol |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5072764 |
| Inchi | InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-12,14H,1,13H2/b4-3+,12-11+ |
| Smiles | C=C/C=C/C#CC#CC#C/C=C/CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients