(2E,5E)-7-hydroperoxy-1-hydroxy-3,7-dimethylocta-2,5-dien-4-one
PubChem CID: 13855814
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,5E)-7-hydroperoxy-1-hydroxy-3,7-dimethylocta-2,5-dien-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C10H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJJPOJYHJBZLMP-HLQBBKRNSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.775 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.725 |
| Compound Name | (2E,5E)-7-hydroperoxy-1-hydroxy-3,7-dimethylocta-2,5-dien-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -0.8144507999999997 |
| Inchi | InChI=1S/C10H16O4/c1-8(5-7-11)9(12)4-6-10(2,3)14-13/h4-6,11,13H,7H2,1-3H3/b6-4+,8-5+ |
| Smiles | C/C(=C\CO)/C(=O)/C=C/C(C)(C)OO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients