Methyl 3-hydroxy-2-methylpentanoate
PubChem CID: 546129
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| Compound Synonyms | Methyl 3-hydroxy-2-methylpentanoate, 60665-94-3, Pentanoic acid, 3-hydroxy-2-methyl-, methyl ester, DTXSID80338070, methyl 2-methyl-3-ethyl-3-hydroxypropionate, SCHEMBL8017417, DTXCID60289157, Methyl3-hydroxy-2-methylpentanoate, KCA66594, methyl 2-methyl-3-hydroxypentanoate, AKOS011681303, Methyl 3-hydroxy-2-methylpentanoate #, DB-360695, 3-hydroxy-2-methyl-pentanoic acid methyl ester, EN300-250643, Z982132706 |
|---|---|
| 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 | CCCCC=O)OC)))C))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxy-2-methylpentanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O3 |
| Inchi Key | DPSANHWICFQPHY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl 3-hydroxy-2-methylpentanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxy-2-methylpentanoate |
| Exact Mass | 146.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 146.18 |
| 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/C7H14O3/c1-4-6(8)5(2)7(9)10-3/h5-6,8H,4H2,1-3H3 |
| Smiles | CCC(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 Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095