Ethyl 2-hydroxy-3-methylbutanoate
PubChem CID: 520125
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| Compound Synonyms | Ethyl 2-hydroxy-3-methylbutanoate, 2441-06-7, Ethyl 2-hydroxyisovalerate, Butyric acid, 2-hydroxy-3-methyl-, ethyl ester, ethyl 2-hydroxy-3-methylbutyrate, Butanoic acid, 2-hydroxy-3-methyl-, ethyl ester, DTXSID80947282, ETHYL (R)-2-HYDROXY-3-METHYLBUTANOATE, SCHEMBL442749, DTXCID60940039, CHEBI:141045, NCA67418, AKOS011496932, SB45996, 2-hydroxy-3-methylbutanoic acid ethyl ester, DB-334110, 801-128-7 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 10.0 |
| Description | 2-hydroxy-3-methylbutanoic acid ethyl ester, also known as butyric acid, 2-hydroxy-3-methyl-, ethyl ester or ethyl 2-hydroxy-3-methylbutanoate, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 2-hydroxy-3-methylbutanoic acid ethyl ester is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxy-3-methylbutanoic acid ethyl ester can be found in bilberry, which makes 2-hydroxy-3-methylbutanoic acid ethyl ester a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 109.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 2-hydroxy-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C7H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZRVEUZYBVGCFC-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -0.68 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.665 |
| Compound Name | Ethyl 2-hydroxy-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 146.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2320531999999997 |
| Inchi | InChI=1S/C7H14O3/c1-4-10-7(9)6(8)5(2)3/h5-6,8H,4H2,1-3H3 |
| Smiles | CCOC(=O)C(C(C)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all