butyl (2R)-2-methylbutanoate
PubChem CID: 6997354
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| Compound Synonyms | butyl (2R)-2-methylbutanoate, 72447-49-5, DTXSID70273926, SCHEMBL13541256, DTXCID60196413, Butyl (2R)-2-methylbutanoic acid |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | butyl (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OTKQNSSMCDLVQV-MRVPVSSYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.336 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.913 |
| Compound Name | butyl (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1701942 |
| Inchi | InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1 |
| Smiles | CCCCOC(=O)[C@H](C)CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients