Methyl 3-hydroxy-2-methylbutanoate
PubChem CID: 12815182
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| Compound Synonyms | methyl 3-hydroxy-2-methylbutanoate, 34293-67-9, methyl 3-hydroxy-2-methylbutyrate, methyl (2S,3S)-3-hydroxy-2-methylbutanoate, SCHEMBL6907462, methyl3-hydroxy-2-methylbutanoate, FFJMPYODEQVBEX-UHFFFAOYSA-N, 66767-60-0, JBA29367, AKOS011681302, DA-06641, EN300-115257, G49494 |
|---|---|
| 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 | Hydroxy acids and derivatives |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxy-2-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O3 |
| Inchi Key | FFJMPYODEQVBEX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl 3-hydroxy-2-methylbutyrate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxy-2-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3 |
| Smiles | CC(C(C)O)C(=O)OC |
| 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 Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095