Methyl 2-hydroxy-3-methylbutanoate
PubChem CID: 552631
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| Compound Synonyms | Methyl 2-hydroxy-3-methylbutanoate, 17417-00-4, 2-hydroxy-3-methylbutyric acid methyl ester, 21632-23-5, Butyric acid, 2-hydroxy-3-methyl-, methyl ester, DTXSID10339010, methyl 2-hydroxy-3-methylbutyrate, Methyl 3-methyl 2-hydroxybutanoate, Butanoic acid, 2-hydroxy-3-methyl-, methyl ester, Methyl2-hydroxy-3-methylbutanoate, MFCD12964324, SCHEMBL122885, DTXCID70290092, AKOS011496122, SB47932, BS-52612, DA-09281, CS-0254529, 2-hydroxy-3-methyl-butyric acid methyl ester, EN300-81565, E82571, 827-592-0 |
|---|---|
| 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)CCC)C))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxy-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O3 |
| Inchi Key | YSGBMDFJWFIEDF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl 2-hydroxy-3-methylbutanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 2-hydroxy-3-methylbutanoate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12O3/c1-4(2)5(7)6(8)9-3/h4-5,7H,1-3H3 |
| Smiles | CC(C)C(C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 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