(1-Methoxy-3-methyl-1-oxobutan-2-yl) benzoate
PubChem CID: 5320518
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-methoxy-3-methyl-1-oxobutan-2-yl) benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJCKKMJVWKRHNA-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.903 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.099 |
| Compound Name | (1-Methoxy-3-methyl-1-oxobutan-2-yl) benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0978318705882355 |
| Inchi | InChI=1S/C13H16O4/c1-9(2)11(13(15)16-3)17-12(14)10-7-5-4-6-8-10/h4-9,11H,1-3H3 |
| Smiles | CC(C)C(C(=O)OC)OC(=O)C1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients