[(3S,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
PubChem CID: 23426432
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIYINLRNLNHSBA-UFNCSWJDSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.828 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.39 |
| Compound Name | [(3S,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8084661999999994 |
| Inchi | InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3/b7-6-,10-9-/t13-/m1/s1 |
| Smiles | CC/C=C\C/C=C\C[C@@H](C=C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delonix Regia (Plant) Rel Props:Source_db:cmaup_ingredients