2,3-dihydroxy-4-(octadecyloxy)-4-oxobutanoic acid

• ChemBase ID: 111313
• Molecular Formular: C22H42O6
• Molecular Mass: 402.56528
• Monoisotopic Mass: 402.29813906
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(C(C(=O)O)O)O
• InChI: InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-22(27)20(24)19(23)21(25)26/h19-20,23-24H,2-18H2,1H3,(H,25,26)
• InChIKey: DINYUMTWTRUPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-4-(octadecyloxy)-4-oxobutanoic acid
• IUPAC Traditional name: 2,3-dihydroxy-4-(octadecyloxy)-4-oxobutanoic acid
• Synonyms: STEARYL TARTRATE

Database IDs

• PubChem SID: 162106497
• PubChem CID: 19989378

CALCULATED PROPERTIES

• Acid pKa: 3.473265
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8475919
• LogD (pH = 7.4): 2.4817362
• Log P: 5.8649545
• Molar Refractivity: 109.270096 cm^3
• Polarizability: 43.785507 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05218595

MP Biomedicals Rare Chemical collection