Methyl 2-hydroxybutanoate
PubChem CID: 520445
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| Compound Synonyms | Methyl 2-hydroxybutanoate, 29674-47-3, Butanoic acid, 2-hydroxy-, methyl ester, methyl 2-hydroxybutyrate, Butyric acid, 2-hydroxy-, methyl ester, Methyl2-hydroxybutanoate, Methyl alpha-hydroxybutyrate, Methyl .alpha.-hydroxybutyrate, DTXSID00334352, MFCD00229603, Methyl ester of 2-hydroxy-butanoic acid, MHBA, Butanoic acid, hydroxy-, methyl ester, 2-Hydroxybutanoic acid methyl ester, MFCD08460608, SCHEMBL820790, DTXCID10285442, EBA67447, AKOS011495898, SB45339, BS-12394, DA-07237, SY149169, SY269283, EN300-124198, F71631, Methyl 2-Hydroxy-butyric Acid Ester, (+/-)-Methyl 2-Hydroxybutanoate, Methyl 2-Hydroxybutanoic Acid Ester, Methyl 2-Hydroxybutyrate, Methyl a-Hydroxybutyrate, |
|---|---|
| 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 | Hydroxy fatty acids |
| Deep Smiles | CCCC=O)OC)))O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxybutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O3 |
| Inchi Key | DDMCDMDOHABRHD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl 2-hydroxybutanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 2-hydroxybutanoate |
| Exact Mass | 118.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 118.13 |
| 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/C5H10O3/c1-3-4(6)5(7)8-2/h4,6H,3H2,1-2H3 |
| Smiles | CCC(C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248