[(4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diynyl] acetate
PubChem CID: 14412220
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| Compound Synonyms | SCHEMBL9490266 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C16H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSPUEFFDQHCPTB-VIGTXSPVSA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.111 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.223 |
| Compound Name | [(4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diynyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.3970715999999994 |
| Inchi | InChI=1S/C16H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,9-12H,13-15H2,1-2H3/b4-3+,10-9+,12-11+ |
| Smiles | C/C=C/C#CC#C/C=C/C=C/CCCOC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients