9,10-Diacetyloxyheptadec-1-en-11,13-diyn-8-yl acetate
PubChem CID: 90884067
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10-diacetyloxyheptadec-1-en-11,13-diyn-8-yl acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTDNJCQPSFEFDE-UHFFFAOYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Rotatable Bond Count | 16.0 |
| Compound Name | 9,10-Diacetyloxyheptadec-1-en-11,13-diyn-8-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4827186 |
| Inchi | InChI=1S/C23H32O6/c1-6-8-10-12-14-16-21(27-18(3)24)23(29-20(5)26)22(28-19(4)25)17-15-13-11-9-7-2/h6,21-23H,1,7-10,12,14,16H2,2-5H3 |
| Smiles | CCCC#CC#CC(C(C(CCCCCC=C)OC(=O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients