Showing Metabocard for 3-oxoadipate (BASm0000428)
| Common Name | 3-oxoadipate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C6H6O5 |
| Average Mass | 158.11000 |
| Monoisotopic Mass | 158.02262 |
| IUPAC Name | 3-oxohexanedioic acid |
| Traditional Name | 3-oxoadipic acid |
| CAS Registry Number | Not Available |
| SMILES | O=C([O-])CCC(=O)CC(=O)[O-] |
| InChI Identifier | InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 |
| InChI Key | RTGHRDFWYQHVFW-UHFFFAOYSA-L |
| CHEBI ID | CHEBI:15775 |
| MiMeDB ID | MMDBc0055404 |
| State | Expected Solid |
| Water Solubility | 3.71e+01 g/l |
| logP | -0.64 |
| logS | -0.64 |
| pKa (Strongest Acidic) | 3.47 |
| pKa (Strongest Basic) | -7.55 |
| Hydrogen Acceptor Count | 5 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 91.67 Ų |
| Rotatable Bond Count | 5 |
| Physiological Charge | -2 |
| Formal Charge | 0 |
| Refractivity | 33.43 m³·mol⁻¹ |
| Polarizability | 13.91 |