Showing Metabocard for pentanoate (BASm0001795)
| Common Name | Pentanoate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C5H9O2 |
| Average Mass | 101.12600 |
| Monoisotopic Mass | 101.06080 |
| IUPAC Name | pentanoic acid |
| Traditional Name | N-valeric acid |
| CAS Registry Number | Not Available |
| SMILES | CCCCC(=O)[O-] |
| InChI Identifier | InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 |
| InChI Key | NQPDZGIKBAWPEJ-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:31011 |
| MiMeDB ID | MMDBc0054628 |
| State | Expected Solid |
| Water Solubility | 4.03e+01 g/l |
| logP | 1.34 |
| logS | -0.40 |
| pKa (Strongest Acidic) | 5.01 |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 2 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 37.3 Ų |
| Rotatable Bond Count | 3 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 26.47 m³·mol⁻¹ |
| Polarizability | 11.23 |