[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate
PubChem CID: 101356834
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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 | 305.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJYMNPLQWSOOKV-MDWZMJQESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.483 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.367 |
| Compound Name | [(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.914694 |
| Inchi | InChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+ |
| Smiles | CC(C)CC(=O)OC/C(=C/CCC(C)(C=C)O)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Phoenicea (Plant) Rel Props:Source_db:cmaup_ingredients