Butanoic acid, 3-hydroxy-, ethyl ester, (3S)-
PubChem CID: 6950306
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| Compound Synonyms | 56816-01-4, Ethyl (S)-3-hydroxybutyrate, (S)-Ethyl 3-hydroxybutanoate, ethyl (3S)-3-hydroxybutanoate, Ethyl (S)-(+)-3-Hydroxybutyrate, Ethyl (S)-3-hydroxybutanoate, (S)-(+)-3-Hydroxybutyric Acid Ethyl Ester, MFCD00066206, Butanoic acid, 3-hydroxy-, ethyl ester, (3S)-, (S)-(+)-3-HYDROXY-N-BUTYRIC ACID ETHYL ESTER, ethyl(s)-3-hydroxybutyrate, (R)-3-Hydroxybutyric acid ethyl ester, Ethyl (S)-(-)-3-hydroxybutyrate, (s)-ethyl-3-hydroxybutyrate, SCHEMBL54111, ethyl(3s)-3-hydroxybutanoate, Ethyl(S)-(+)-3-hydroxybutyrate, DTXSID301031807, Ethyl (S)-3-hydroxybutyrate, 99%, AKOS015843310, HY-W076441, AS-19211, BP-10061, DB-009739, CS-0112519, H0975, NS00087744, (S)-(+)-3-hydroxy-butyric acid ethyl ester, EN300-318286, F16431 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 90.3 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | ethyl (3S)-3-hydroxybutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C6H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMSUIQOIVADKIM-YFKPBYRVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | 0.452 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.541 |
| Compound Name | Butanoic acid, 3-hydroxy-, ethyl ester, (3S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 132.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5024858 |
| Inchi | InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m0/s1 |
| Smiles | CCOC(=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