[(2E,5R)-5-hydroxy-3,6-dimethylhepta-2,6-dienyl] acetate
PubChem CID: 163087204
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2E,5R)-5-hydroxy-3,6-dimethylhepta-2,6-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGANNGKBVXSWII-FZPLPXEFSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.585 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.162 |
| Compound Name | [(2E,5R)-5-hydroxy-3,6-dimethylhepta-2,6-dienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 198.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 198.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0151244 |
| Inchi | InChI=1S/C11H18O3/c1-8(2)11(13)7-9(3)5-6-14-10(4)12/h5,11,13H,1,6-7H2,2-4H3/b9-5+/t11-/m1/s1 |
| Smiles | CC(=C)[C@@H](C/C(=C/COC(=O)C)/C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients