2,3-dihydroxypropyl 26-hydroxyhexacosanoate

• ChemBase ID: 304096
• Molecular Formular: C29H58O5
• Molecular Mass: 486.76782
• Monoisotopic Mass: 486.42842496
• SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO)CC(CO)O
• Canonical SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C29H58O5/c30-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-29(33)34-27-28(32)26-31/h28,30-32H,1-27H2
• InChIKey: APLJPCNYUIMBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl 26-hydroxyhexacosanoate
• IUPAC Traditional name: 2,3-dihydroxypropyl 26-hydroxyhexacosanoate
• Synonyms: Glycerol 1-(26-hydroxyhexacosanoate)

Database IDs

• CAS Number: 177602-14-1

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 8.091048
• LogD (pH = 7.4): 8.091047
• Log P: 8.091048
• Molar Refractivity: 142.0462 cm^3
• Polarizability: 56.763065 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder