(2R,3R)-2,3-Dihydroxy-4-oxo-4-[(propan-2-yl)oxy]butanoic acid
PubChem CID: 15151925
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 116601-09-3, (2R,3R)-2,3-Dihydroxy-4-oxo-4-[(propan-2-yl)oxy]butanoic acid, (2R,3R)-2,3-dihydroxy-4-oxo-4-propan-2-yloxybutanoic acid, Isopropyl tartaric acid, DTXSID20569144, FT172699, (2R,3R)-2,3-DIHYDROXY-4-ISOPROPOXY-4-OXOBUTANOIC ACID |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | SSZYZSRPAKZEIB-RFZPGFLSSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 13.0 |
| Compound Name | (2R,3R)-2,3-Dihydroxy-4-oxo-4-[(propan-2-yl)oxy]butanoic acid |
| Description | Isopropyl tartaric acid belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Isopropyl tartaric acid is soluble (in water) and a weakly acidic compound (based on its pKa). Isopropyl tartaric acid can be found in oat, which makes isopropyl tartaric acid a potential biomarker for the consumption of this food product. |
| Exact Mass | 192.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.063 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 192.17 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2,3-dihydroxy-4-oxo-4-propan-2-yloxybutanoic acid |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C7H12O6/c1-3(2)13-7(12)5(9)4(8)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t4-,5-/m1/s1 |
| Smiles | CC(C)OC(=O)[C@@H]([C@H](C(=O)O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C7H12O6 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all