2-Hydroxyisobutyric acid
PubChem CID: 11671
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| Compound Synonyms | 2-HYDROXYISOBUTYRIC ACID, 594-61-6, 2-Hydroxy-2-methylpropanoic acid, 2-Methyllactic acid, Acetonic acid, alpha-Hydroxyisobutyric acid, 2-Hydroxy-2-methylpropionic acid, Hydroxydimethylacetic acid, Propanoic acid, 2-hydroxy-2-methyl-, Lactic acid, 2-methyl-, Acetonate, 2-hydroxy-2-methyl-propanoic acid, alpha-Hydroxyisobutanoic acid, MFCD00004459, .alpha.-Hydroxyisobutyric acid, a-hydroxyisobutyric acid, Hydroxyisobutyrate, UNII-DMW250U2HF, alpha-HIB, NSC 4505, l-2-methyllactate, a-Hydroxyisobutyrate, a-Hydroxyisobutanoate, NSC 402158, Hydroxydimethylacetate, alpha-Hydroxy-alpha-methylpropanoic acid, HIBA, .alpha.-Hydroxyisobutanoic acid, Lactic acid, 2-methyl-, L-, a-HIB, DTXSID4032954, CHEBI:50129, l-2-methyllactic acid, 2-hydroxy-2-methyl-propionic acid, a-Hydroxyisobutanoic acid, NSC-4505, EINECS 209-848-8, METHYL LACTIC ACID, (CH3)2COHCOOH, NSC-402158, a-Hydroxy-a-methylpropanoate, DMW250U2HF, 2-Hydroxy-2-methylpropionate, AI3-31313, a-Hydroxy-a-methylpropanoic acid, DTXCID2012954, Propanoic acid, 2-methyl-2-hydroxy-, ISOBUTYRIC ACID, .ALPHA.-HYDROXY-, 2-Hydroxyisobutyricacid, .alpha.-Hydroxy-.alpha.-methylpropanoic acid, 2-hydroxy-2-methylpropanoicacid, 2Methyllactic acid, hydroxyisobutyric acid, a-Hydroxy-isobutyrate, Lactic acid, 2methyl, alpha-hydroxy-isobutyrate, a-hydroxy-isobutyric acid, 2-hydroxy isobutyric acid, 2-hydroxy-isobutyric acid, alphahydroxyisobutyric acid, , A-Hydroxyisobutyric Acid, alphaHydroxyisobutanoic acid, 2-hydroxy-iso-butyric acid, a-Hydroxy-a-methylpropionate, alpha -hydroxyisobutyric acid, alpha-hydroxy isobutyric acid, alpha-hydroxy-isobutyric acid, SCHEMBL29373, 2-Methyl-2-hydroxypropanoate, 2Hydroxy2methylpropanoic acid, 2Hydroxy2methylpropionic acid, Lactic acid, 2methyl (8CI), 2-Hydroxy-2-methylpropionsaeure, 2-Methyl-2-hydroxypropionsaeure, Propanoic acid, 2hydroxy2methyl, a-Hydroxy-a-methylpropionic acid, CHEMBL1345148, 2-HYDROXYISOBUTANOIC ACID, 2-methyl-2-hydroxypropanoic acid, NSC4505, acido 2-hidroxi-2-metilpropionico, METHYL LACTIC ACID [INCI], 2-hydroxy-2-methyl propionic acid, alpha-Hydroxyisobutyric acid, 98%, alpha-Hydroxyisobutyric acid, 99%, acide 2-hydroxy-2-methylpropanoique, alphaHydroxyalphamethylpropanoic acid, STR04462, Tox21_200123, LMFA01050417, NSC402158, s6307, AKOS001310472, CS-W016640, FH02742, HY-W015924, ISOBUTYRIC ACID, ALPHA-HYDROXY-, alpha-hydroxy-alpha-methylpropionic acid, s12287, NCGC00090926-01, NCGC00090926-02, NCGC00257677-01, CAS-594-61-6, PD123991, SY001526, DB-053392, A8360, M0360, NS00004422, EN300-59285, C21297, AB00984267-01, Q2735617, 2-Methyllactic acid, 2-Hydroxy-2-methylpropanoic acid, alpha-Hydroxyisobutyric acid, purum, >=98.0% (HPLC), Z220542620 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydroxy fatty acids |
| Deep Smiles | OC=O)CO)C)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | Alpha-Hydroxyisobutyric acid is a metabolite of methyl tert-butyl ether (MTBE). MTBE may be obtained through environmental exposure. MTBE is rapidly eliminated from the body, mainly through expired air as the unchanged compound. MTBE is to some extent metabolised to t-butyl alcohol (TBA) and formaldehyde and oxidised to 2-methyl-1,2-propanediol and a-hydroxy isobuturic acid. Alpha-Hydroxyisobutyric acid has been used as an arial bactericide. [HMDB] |
| Classyfire Subclass | Alpha hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 84.9 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P16473, P00352, Q13951, P10275, P27695 |
| Iupac Name | 2-hydroxy-2-methylpropanoic acid |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Alpha hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O3 |
| Inchi Key | BWLBGMIXKSTLSX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (CH3)2COHCOOH, 2-Hydroxy-2-methylpropanoate, 2-Hydroxy-2-methylpropanoic acid, 2-Hydroxy-2-methylpropionate, 2-Hydroxy-2-methylpropionic acid, 2-Hydroxy-2-methylpropionsaeure, 2-Hydroxyisobutyrate, 2-Hydroxyisobutyric acid, 2-Methyl-2-hydroxypropanoate, 2-Methyl-2-hydroxypropanoic acid, 2-Methyl-2-hydroxypropionsaeure, 2-Methyllactate, 2-Methyllactic acid, a-HIB, a-Hydroxy-a-methylpropanoate, a-Hydroxy-a-methylpropanoic acid, a-Hydroxy-a-methylpropionate, a-Hydroxy-a-methylpropionic acid, a-Hydroxyisobutanoate, a-Hydroxyisobutanoic acid, a-Hydroxyisobutyrate, a-Hydroxyisobutyric acid, Acetonate, Acetonic acid, Acide 2-hydroxy-2-methylpropanoique, Acido 2-hidroxi-2-metilpropionico, alpha-HIB, alpha-Hydroxy-alpha-methylpropanoate, alpha-Hydroxy-alpha-methylpropanoic acid, alpha-Hydroxy-alpha-methylpropionate, alpha-Hydroxy-alpha-methylpropionic acid, alpha-hydroxyisobutanoate, alpha-hydroxyisobutanoic acid, alpha-Hydroxyisobutyrate, alpha-Hydroxyisobutyric acid, HIBA, Hydroxydimethylacetate, Hydroxydimethylacetic acid, Hydroxyisobutyrate, L-2-Methyllactate, L-2-Methyllactic acid, α-hydroxy-α-methylpropanoate, α-hydroxy-α-methylpropanoic acid, α-hydroxy-α-methylpropionate, α-hydroxy-α-methylpropionic acid, α-hydroxyisobutanoate, α-hydroxyisobutanoic acid, α-hydroxyisobutyrate, α-hydroxyisobutyric acid, alpha-Hydroxyisobutanoic acid, Α-hydroxy-α-methylpropanoate, Α-hydroxy-α-methylpropanoic acid, Α-hydroxy-α-methylpropionate, Α-hydroxy-α-methylpropionic acid, alpha-Hydroxyisobutanoate, Α-hydroxyisobutanoate, Α-hydroxyisobutanoic acid, Α-hydroxyisobutyrate, Α-hydroxyisobutyric acid, a-Hydroxy-isobutyrate, a-Hydroxy-isobutyric acid, alpha-Hydroxy-isobutyrate, Α-hydroxy-isobutyrate, Α-hydroxy-isobutyric acid, (CH3)2cohcooh, 2-Hydroxyisobutyric acid, lead salt, Lead 2-hydroxyisobutyric acid, 2-h ydroxyisobutyric acid, 2-hydroxy-2-methylpropanoic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | 2-Hydroxyisobutyric acid |
| Kingdom | Organic compounds |
| Exact Mass | 104.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 104.1 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) |
| Smiles | CC(C)(C(=O)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha hydroxy acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Hesperethusa Crenulata (Plant) Rel Props:Reference:ISBN:9788185042138