Methyl 3-hydroxy-3-methylbutanoate
PubChem CID: 521979
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| Compound Synonyms | Methyl 3-hydroxy-3-methylbutanoate, 6149-45-7, 3-Hydroxy-3-methylbutanoic acid methyl ester, methyl 3-hydroxy-3-methylbutyrate, Butyric acid, 3-hydroxy-3-methyl-, methyl ester, Butanoic acid, 3-hydroxy-3-methyl-, methyl ester, DTXSID10334808, Methyl 3-methyl 3-hydroxybutanoate, (CH3)2C(OH)CH2C(O)OCH3, .beta.-Hydroxyisovaleric acid, methyl ester, methyl beta-hydroxyisovalerate, SCHEMBL585604, DTXCID20285897, GAA14945, MFCD29054934, AKOS033848808, beta-Hydroxyisovaleric acid, methyl ester, AS-66159, DB-130111, CS-0187490, 3-hydroxy-3-methyl-butyric acid methyl ester, C75882, EN300-250398, Z2242043764, 837-668-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCO)C)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Description | Methyl 3-hydroxyisovalerate is a member of the class of compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Methyl 3-hydroxyisovalerate is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl 3-hydroxyisovalerate can be found in bilberry and black walnut, which makes methyl 3-hydroxyisovalerate a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxy-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNURPEZKOSMRMZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 3.0 |
| Synonyms | &beta, -Hydroxyisovaleric acid, methyl ester, Butyric acid, 3-hydroxy-3-methyl-, methyl ester, Methyl 3-hydroxy-3-methylbutanoate, Methyl 3-hydroxyisovalerate, Methyl 3-methyl 3-hydroxybutanoate, Methyl 3-hydroxy-3-methylbutanoic acid, Methyl 3-hydroxyisovaleric acid, methyl 3-hydroxy-3-methylbutanoate, methyl 3-hydroxy-3methylbutanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxy-3-methylbutanoate |
| Kingdom | Organic compounds |
| 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 |
| 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 |
| Esol | -0.44878580000000007 |
| Inchi | InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3 |
| Smiles | CC(C)(CC(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid methyl esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080103 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 3. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 4. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all