[(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate
PubChem CID: 162858105
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAORFJAAGNUVLG-HJBGXBGBSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.73 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.429 |
| Compound Name | [(2R,3E,11E)-2-acetyloxytrideca-3,11-dien-5,7,9-triynyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9329282 |
| Inchi | InChI=1S/C17H16O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,12-13,17H,14H2,1-3H3/b5-4+,13-12+/t17-/m1/s1 |
| Smiles | C/C=C/C#CC#CC#C/C=C/[C@H](COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients