Showing Metabocard for trihexanoylglycerol (BASm0006153)
| Common Name | Trihexanoylglycerol |
|---|---|
| Description | Glycerol trihexanoate is a probable constituent of fat |
| Structure | |
| Molecular Formula | C21H38O6 |
| Average Mass | 386.52280 |
| Monoisotopic Mass | 386.26684 |
| IUPAC Name | 1,3-bis(hexanoyloxy)propan-2-yl hexanoate |
| Traditional Name | Tricaproin |
| CAS Registry Number | 621-70-5 |
| SMILES | CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC |
| InChI Identifier | InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3 |
| InChI Key | MAYCICSNZYXLHB-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:77386 |
| HMDB ID | HMDB0031125 |
| State | Not Available |
| Water Solubility | 1.98e-03 g/l |
| logP | 5.17 |
| logS | -5.29 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | -6.57 |
| Hydrogen Acceptor Count | 3 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 78.9 Ų |
| Rotatable Bond Count | 20 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 103.26 m³·mol⁻¹ |
| Polarizability | 45.19 |