2,3-dihydroxypropyl hexacosanoate

• ChemBase ID: 107591
• Molecular Formular: C29H58O4
• Molecular Mass: 470.76842
• Monoisotopic Mass: 470.43351034
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
• InChI: InChI=1S/C29H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(32)33-27-28(31)26-30/h28,30-31H,2-27H2,1H3
• InChIKey: QAJHAMGOPUEFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl hexacosanoate
• IUPAC Traditional name: 2,3-dihydroxypropyl hexacosanoate
• Synonyms: CEROTIN

Database IDs

• CAS Number: 506-52-5
• PubChem SID: 162093737
• PubChem CID: 14542802

CALCULATED PROPERTIES

• Acid pKa: 13.619246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 9.527726
• LogD (pH = 7.4): 9.527726
• Log P: 9.527726
• Molar Refractivity: 140.1175 cm^3
• Polarizability: 56.1535 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05204268

MP Biomedicals Rare Chemical collection