Isobutyl 3-hydroxybutanoate
PubChem CID: 529006
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isobutyl 3-hydroxybutanoate, 85762-19-2, DTXSID00336078, Butanoic acid, 3-hydroxy-, 2-methylpropyl ester, Isobutyl 3-hydroxybutyrate, isobutyl-3-hydroxybu-tanoat, SCHEMBL1456508, DTXCID50287167, 2-(4-Methoxyphenyl)-N'-[(E)-1-(5-nitro-2-furyl)ethylidene]acetohydrazide, DB-430499 |
|---|---|
| Ghose Rule | True |
| 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 | CCCOC=O)CCO)C))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl 3-hydroxybutanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O3 |
| Inchi Key | DBUHENMJXAGYNE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | isobutyl 3-hydroxybutanoate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Isobutyl 3-hydroxybutanoate |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| 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/C8H16O3/c1-6(2)5-11-8(10)4-7(3)9/h6-7,9H,4-5H2,1-3H3 |
| Smiles | CC(C)COC(=O)CC(C)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 Spondias Mombin (Plant) Rel Props:Reference:ISBN:9788172363093