3-hydroxy-2-(hydroxymethyl)-2-methylpropyl octadecanoate

• ChemBase ID: 111483
• Molecular Formular: C23H46O4
• Molecular Mass: 386.60894
• Monoisotopic Mass: 386.33960995
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)C
• InChI: InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3
• InChIKey: XVKLFAFJGQHUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(hydroxymethyl)-2-methylpropyl octadecanoate
• IUPAC Traditional name: 3-hydroxy-2-(hydroxymethyl)-2-methylpropyl octadecanoate
• Synonyms: TRIMETHYLOLETHANE STEARATE

Database IDs

• PubChem SID: 162106576
• PubChem CID: 6455786

CALCULATED PROPERTIES

• Acid pKa: 14.676017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.352376
• LogD (pH = 7.4): 6.352376
• Log P: 6.352376
• Molar Refractivity: 112.7464 cm^3
• Polarizability: 45.093105 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219457

MP Biomedicals Rare Chemical collection