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IUPAChexadecanoic acid
| Property | Value | Unit | Source |
|---|---|---|---|
| Formal charge | 0 | — | pubchem |
| Molecular formula | C16H32O2 | — | pubchem |
| Molecular weight | 256.43 | g/mol | chembl |
| 256.42 | g/mol | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| Boiling point | 351.5 °C | — | pubchem |
| Density | Density: 0.8527 g/cu cm at 62 °C | — | pubchem |
| LogP (experimental) | log Kow = 7.17 | — | pubchem |
| Melting point | 62.49 °C | — | pubchem |
| Vapor pressure | 0.00000038 [mmHg] | — | pubchem |
| Water solubility | In water, 0.04 mg/L at 25 °C | — | pubchem |
| Property | Value | Unit | Source |
|---|---|---|---|
| ALogP | 5.55 | — | chembl |
| XLogP | 6.4 | — | pubchem |
| MolLogP (Crippen) | 5.552 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| H-bond acceptors | 1 | — | chembl |
| 2 | — | pubchem | |
| H-bond donors | 1 | — | chembl |
| 1 | — | pubchem | |
| Lipinski violations | 1 | — | chembl |
| 1 | — | rdkit | |
| Passes rule of 3 | N | — | chembl |
| Rotatable bonds | 14 | — | chembl |
| 14 | — | pubchem | |
| Polar surface area (TPSA) | 37.30 | Ų | chembl |
| 37.3 | Ų | pubchem | |
| Passes Lipinski rule | No | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| QED (drug-likeness) | 0.413 | — | rdkit |
| Passes Veber rule | No | — | rdkit |
| Fraction Csp³ | 0.938 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Complexity | 178 | — | pubchem |
| Heavy atom count | 18 | — | pubchem |
| Molar refractivity | 77.95 | cm³/mol | rdkit |
| Surface area (Labute ASA) | 113.2 | Ų | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Aromatic rings | 0 | — | rdkit |
| Aliphatic rings | 0 | — | rdkit |
| Total rings | 0 | — | rdkit |
| Heteroatoms | 2 | — | rdkit |
| Amide bonds | 0 | — | rdkit |
| Stereocenters | 0 | — | rdkit |
| Property | Value | Unit | Source |
|---|---|---|---|
| Maximum clinical phase | -1.0 | — | chembl |
| Property | Value | Unit | Source |
|---|---|---|---|
| Rdkit class | Ácido carboxílico | — | rdkit |