1-Acetoxy-7-hydroperoxy-3,7-dimethyl-2E,5E-octadien-4-one
PubChem CID: 13855815
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| Compound Synonyms | 1-Acetoxy-7-hydroperoxy-3,7-dimethyl-2E,5E-octadien-4-one, ((2E,5E)-7-hydroperoxy-3,7-dimethyl-4-oxoocta-2,5-dienyl) acetate, [(2E,5E)-7-hydroperoxy-3,7-dimethyl-4-oxoocta-2,5-dienyl] acetate, (2E,5E)-7-Hydroperoxy-3,7-dimethyl-4-oxoocta-2,5-dien-1-yl acetic acid, 111394-41-3 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,5E)-7-hydroperoxy-3,7-dimethyl-4-oxoocta-2,5-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C12H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQAJZYILANCGCZ-PDTNFJSOSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.859 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.14 |
| Compound Name | 1-Acetoxy-7-hydroperoxy-3,7-dimethyl-2E,5E-octadien-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 242.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 242.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.3084801999999998 |
| Inchi | InChI=1S/C12H18O5/c1-9(6-8-16-10(2)13)11(14)5-7-12(3,4)17-15/h5-7,15H,8H2,1-4H3/b7-5+,9-6+ |
| Smiles | C/C(=C\COC(=O)C)/C(=O)/C=C/C(C)(C)OO |
| Nring | 5.0 |
| 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