2-Hydroxy-2-methylbutyric acid
PubChem CID: 95433
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Hydroxy-2-methylbutyric acid, 3739-30-8, 2-Hydroxy-2-methylbutanoic acid, Butanoic acid, 2-hydroxy-2-methyl-, 2-Hydroxy-2-methyl-n-butyric acid, 2-hydroxy-2-methyl-butyric acid, 2-Hydroxy-2-Methyl Butyric acid, 2-hydroxy-2-methyl-butanoic acid, EINECS 223-120-7, MFCD00004476, 2-hydroxy-2-methylbutanoicacid, AI3-18883, CHEBI:68454, NSC 9458, 2-Hydroxy-2-methylbutanoate, 2-Hydroxy-2-methylbutyrate, 2-hydroxy-methylbutyric acid, 2-hydroxy-2-methyl-butyrate, SCHEMBL79613, 2-Hydroxy-2-Methyl Butyrate, 2-hydroxy-2-methyl-butanoate, a-Hydroxy-a-methylbutyric acid, 2-Hydroxy-2-methyl-n-butyrate, 2-Methyl-2-hydroxybutyric acid, a-hydroxy-a-methyl-Butyric acid, MBIQENSCDNJOIY-UHFFFAOYSA-, DTXSID70863265, NSC9458, 2-hydroxy-2-ethyl-propionic acid, NSC-9458, Butyric acid, 2-hydroxy-2-methyl-, LMFA01050389, s6183, (+/-)-2-Hydroxy-2-methylbutanoate, alpha-Hydroxy-alpha-methylbutyric acid, (RS)-2-hydroxy-2-methylbutyric acid, AKOS009158750, (+/-)-a-Hydroxy-a-methylbutyric acid, 2-Hydroxy-2-methylbutyric acid, 98%, alpha-hydroxy-alpha-methyl-Butyric acid, CS-W016590, HY-W015874, (+/-)-2-Hydroxy-2-methylbutanoic acid, (+/-)-2-Hydroxy-2-methylbutyric acid, AS-60048, PD099657, SY051605, DB-021159, H0636, NS00014673, (+/-)-alpha-Hydroxy-alpha-methylbutyric acid, EN300-104746, W11991, AB-131/40897105, Q27136951, Z788000964, InChI=1/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7), 223-120-7 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Description | 2-Hydroxy-2-methylbutyric acid is an unusual metabolite found in the urine of patients with 2-hydroxyglutaric aciduria and maple syrup urine disease. 2-Hydroxy-2-methylbutyric acid is also a secondary metabolite found in human urine after exposure to the gasoline additive tert-amyl-Me-ether (TAME). (PMID 11504147, 10828258, 9260660, 11482739) [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 2-hydroxy-2-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C5H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBIQENSCDNJOIY-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.448 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | -0.219 |
| Synonyms | (+/-)-2-Hydroxy-2-methylbutanoate, (+/-)-2-Hydroxy-2-methylbutanoic acid, (+/-)-2-Hydroxy-2-methylbutyric acid, (+/-)-a-Hydroxy-a-methylbutyric acid, (+/-)-alpha-Hydroxy-alpha-methylbutyric acid, 2-Hydroxy-2-Methyl Butyrate, 2-Hydroxy-2-Methyl Butyric acid, 2-hydroxy-2-methyl-butanoate, 2-hydroxy-2-methyl-Butanoic acid, 2-hydroxy-2-methyl-butyrate, 2-hydroxy-2-methyl-Butyric acid, 2-Hydroxy-2-methyl-n-butyrate, 2-Hydroxy-2-methyl-n-butyric acid, 2-Hydroxy-2-methylbutanoate, 2-Hydroxy-2-methylbutanoic acid, 2-Hydroxy-2-methylbutyrate, 2-Hydroxy-2-methylbutyric acid, 2-Methyl-2-hydroxybutyric acid, a-hydroxy-a-methyl-Butyric acid, a-Hydroxy-a-methylbutyric acid, alpha-hydroxy-alpha-methyl-Butyric acid, alpha-Hydroxy-alpha-methylbutyric acid, (+/-)-2-hydroxy-2-methylbutanoate, (+/-)-2-hydroxy-2-methylbutanoic acid, (+/-)-2-hydroxy-2-methylbutyric acid, (+/-)-a-hydroxy-a-methylbutyric acid, (+/-)-alpha-hydroxy-alpha-methylbutyric acid, 2-Hydroxy-2-methyl butyrate, 2-Hydroxy-2-methyl butyric acid, 2-Hydroxy-2-methyl-butanoate, 2-Hydroxy-2-methyl-butanoic acid, 2-Hydroxy-2-methyl-butyrate, 2-Hydroxy-2-methyl-butyric acid, 2-Hydroxy-2-methyl-N-butyrate, 2-Hydroxy-2-methyl-N-butyric acid, a-Hydroxy-a-methyl-butyric acid, alpha-Hydroxy-alpha-methyl-butyric acid |
| Substituent Name | Hydroxy fatty acid, Methyl-branched fatty acid, Branched fatty acid, Hydroxy acid, Alpha-hydroxy acid, Tertiary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Compound Name | 2-Hydroxy-2-methylbutyric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 118.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -0.5979183999999996 |
| Inchi | InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) |
| Smiles | CCC(C)(C(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydroxy fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all