2-(15-hydroxypentadecyl)-2-methylpropanedioic acid

• ChemBase ID: 180941
• Molecular Formular: C19H36O5
• Molecular Mass: 344.48614
• Monoisotopic Mass: 344.25627425
• SMILES: C(C(=O)O)(C(=O)O)(CCCCCCCCCCCCCCCO)C
• Canonical SMILES: OCCCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C
• InChI: InChI=1S/C19H36O5/c1-19(17(21)22,18(23)24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20/h20H,2-16H2,1H3,(H,21,22)(H,23,24)
• InChIKey: RCYAPYHSCPWJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(15-hydroxypentadecyl)-2-methylpropanedioic acid
• IUPAC Traditional name: 2-(15-hydroxypentadecyl)-2-methylpropanedioic acid

Database IDs

• PubChem SID: 164236851
• PubChem CID: 2858331

CALCULATED PROPERTIES

• Acid pKa: 2.463252
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6310143
• LogD (pH = 7.4): 1.645653
• Log P: 5.555166
• Molar Refractivity: 94.406 cm^3
• Polarizability: 37.384834 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds