[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] acetate
PubChem CID: 162920921
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKRNHBCXIBQLQB-OVECZWCDSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.519 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.855 |
| Compound Name | [(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4451988 |
| Inchi | InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h3-4,11-12,15-16H,13H2,1-2H3/b4-3+,12-11+/t15-/m1/s1 |
| Smiles | C/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients