Methyl-2-r-piperonyloyloxyisopentanoate
PubChem CID: 129869239
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| Compound Synonyms | methyl-2-r-piperonyloyloxyisopentanoate |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNGYUVKYBCRJGB-GFCCVEGCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.737 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.121 |
| Compound Name | Methyl-2-r-piperonyloyloxyisopentanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 280.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2118112 |
| Inchi | InChI=1S/C14H16O6/c1-8(2)12(14(16)17-3)20-13(15)9-4-5-10-11(6-9)19-7-18-10/h4-6,8,12H,7H2,1-3H3/t12-/m1/s1 |
| Smiles | CC(C)[C@H](C(=O)OC)OC(=O)C1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients