[(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate
PubChem CID: 44613548
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| Compound Synonyms | CHEMBL1090064 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTZDZUCBLITYQY-IYCXIOHDSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.747 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.33 |
| Compound Name | [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.6319628 |
| Inchi | InChI=1S/C22H32O4/c1-21(23)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-22(2)24/h3-4,12,14,16,18H,5-7,9,11,13,15,17,19-20H2,1-2H3/b4-3-,14-12+,18-16+ |
| Smiles | CC(=O)OCCCCCCCC/C=C\CC#C/C=C/C=C/COC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all