(8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
PubChem CID: 162870726
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STNWZOBISHHDCD-QXSWTLKVSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.266 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.101 |
| Compound Name | (8S,9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9945381999999996 |
| Inchi | InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-/t17-/m0/s1 |
| Smiles | CCCCCCC/C=C\[C@@H](C#CC#CC(=O)C=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:cmaup_ingredients