Butyl (3S)-3-hydroxybutanoate
PubChem CID: 11019159
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| Compound Synonyms | 61597-99-7, Butyl (3S)-3-hydroxybutanoate, (3s)-butyl 3-hydroxybutanoate, SCHEMBL15927988, DTXSID101306955, (3S)-Butyl 3-hydroxybutanoic acid |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 112.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | butyl (3S)-3-hydroxybutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C8H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHDWRKCOQQHAMP-ZETCQYMHSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.132 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.108 |
| Compound Name | Butyl (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0988205999999998 |
| Inchi | InChI=1S/C8H16O3/c1-3-4-5-11-8(10)6-7(2)9/h7,9H,3-6H2,1-2H3/t7-/m0/s1 |
| Smiles | CCCCOC(=O)C[C@H](C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Source_db:cmaup_ingredients