Showing Metabocard for heptanedioate (BASm0001971)
| Common Name | Heptanedioate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C7H10O4 |
| Average Mass | 158.15400 |
| Monoisotopic Mass | 158.05901 |
| IUPAC Name | heptanedioic acid |
| Traditional Name | Pimelic acid |
| CAS Registry Number | Not Available |
| SMILES | O=C([O-])CCCCCC(=O)[O-] |
| InChI Identifier | InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2 |
| InChI Key | WLJVNTCWHIRURA-UHFFFAOYSA-L |
| CHEBI ID | CHEBI:36165 |
| MiMeDB ID | MMDBc0054503 |
| State | Expected Solid |
| Water Solubility | 1.33e+01 g/l |
| logP | 0.51 |
| logS | -1.08 |
| pKa (Strongest Acidic) | 4.05 |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 4 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 74.6 Ų |
| Rotatable Bond Count | 6 |
| Physiological Charge | -2 |
| Formal Charge | 0 |
| Refractivity | 37.34 m³·mol⁻¹ |
| Polarizability | 16.31 |