octadecyl 12-hydroxyoctadecanoate

• ChemBase ID: 111307
• Molecular Formular: C36H72O3
• Molecular Mass: 552.95508
• Monoisotopic Mass: 552.54814616
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)O
• InChI: InChI=1S/C36H72O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-30-34-39-36(38)33-29-25-22-19-18-21-24-28-32-35(37)31-27-8-6-4-2/h35,37H,3-34H2,1-2H3
• InChIKey: UGJBFCXWPCFKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 12-hydroxyoctadecanoate
• IUPAC Traditional name: octadecyl 12-hydroxyoctadecanoate
• Synonyms: STEARYL 12-HYDROXYSTEARATE

Database IDs

• PubChem SID: 162106569
• PubChem CID: 169819

CALCULATED PROPERTIES

• Molar Refractivity: 171.0118 cm^3
• Polarizability: 68.47408 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false
• Acid pKa: 18.484173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 13.452756
• LogD (pH = 7.4): 13.452756
• Log P: 13.452756

DETAILS

MP Biomedicals - 05218586

MP Biomedicals Rare Chemical collection