Methyl 3-hydroxypentanoate
PubChem CID: 538804
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| Compound Synonyms | Methyl 3-hydroxypentanoate, 56009-31-5, Pentanoic acid, 3-hydroxy-, methyl ester, 3-Hydroxyvaleric acid methyl ester, DTXSID70337118, (?)-Methyl (R)-3-hydroxyvalerate, Methyl3-hydroxypentanoate, methyl-3-hydroxy-pentanoate, Methyl 3-hydroxypentanoate #, SCHEMBL322745, DTXCID60288206, MFCD18973046, SB45308, SB84502, DA-04874, DB-072855, C15994, EN300-1826464 |
|---|---|
| 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))))O |
| 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 | 90.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-hydroxypentanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O3 |
| Inchi Key | XHFXKKFVUDJSPJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl 3-hydroxypentanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Methyl 3-hydroxypentanoate |
| 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/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3 |
| Smiles | CCC(CC(=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 Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248