[(2E,10E)-trideca-2,10,12-trien-4,6,8-triynyl] acetate
PubChem CID: 14729087
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,10E)-trideca-2,10,12-trien-4,6,8-triynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C15H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAZFCCLGTKLHOX-XIIOSWEISA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -3.938 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.253 |
| Compound Name | [(2E,10E)-trideca-2,10,12-trien-4,6,8-triynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0013058 |
| Inchi | InChI=1S/C15H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-5,12-13H,1,14H2,2H3/b5-4+,13-12+ |
| Smiles | CC(=O)OC/C=C/C#CC#CC#C/C=C/C=C |
| 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