methyl 9,10,16-trihydroxyhexadecanoate

• ChemBase ID: 107699
• Molecular Formular: C17H34O5
• Molecular Mass: 318.44886
• Monoisotopic Mass: 318.24062419
• SMILES: COC(=O)CCCCCCCC(O)C(O)CCCCCCO
• Canonical SMILES: OCCCCCCC(C(CCCCCCCC(=O)OC)O)O
• InChI: InChI=1S/C17H34O5/c1-22-17(21)13-9-4-2-3-7-11-15(19)16(20)12-8-5-6-10-14-18/h15-16,18-20H,2-14H2,1H3
• InChIKey: RPJKCXYNOLKCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9,10,16-trihydroxyhexadecanoate
• IUPAC Traditional name: methyl 9,10,16-trihydroxyhexadecanoate
• Synonyms: METHYL ALEURITATE

Database IDs

• PubChem SID: 162106073
• PubChem CID: 11056258

CALCULATED PROPERTIES

• Acid pKa: 13.909717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5041761
• LogD (pH = 7.4): 2.504176
• Log P: 2.5041761
• Molar Refractivity: 86.8124 cm^3
• Polarizability: 34.68173 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204639

MP Biomedicals Rare Chemical collection