methyl 10,11-dihydroxyoctadecanoate

• ChemBase ID: 111762
• Molecular Formular: C19H38O4
• Molecular Mass: 330.50262
• Monoisotopic Mass: 330.2770097
• SMILES: CCCCCCCC(O)C(O)CCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCC(C(CCCCCCCCC(=O)OC)O)O
• InChI: InChI=1S/C19H38O4/c1-3-4-5-8-11-14-17(20)18(21)15-12-9-6-7-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3
• InChIKey: DXLUZOBGEVOOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10,11-dihydroxyoctadecanoate
• IUPAC Traditional name: methyl 10,11-dihydroxyoctadecanoate
• Synonyms: METHYL-10,11-DIHYDROXYSTEARATE

Database IDs

• PubChem SID: 162106593
• PubChem CID: 44135626

CALCULATED PROPERTIES

• Acid pKa: 13.909717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.829992
• LogD (pH = 7.4): 4.829992
• Log P: 4.829992
• Molar Refractivity: 94.0857 cm^3
• Polarizability: 37.725845 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220830

MP Biomedicals Rare Chemical collection