2-(13-hydroxytridecyl)-2-methylpropanedioic acid

• ChemBase ID: 180819
• Molecular Formular: C17H32O5
• Molecular Mass: 316.43298
• Monoisotopic Mass: 316.22497412
• SMILES: C(C(=O)O)(C(=O)O)(CCCCCCCCCCCCCO)C
• Canonical SMILES: OCCCCCCCCCCCCCC(C(=O)O)(C(=O)O)C
• InChI: InChI=1S/C17H32O5/c1-17(15(19)20,16(21)22)13-11-9-7-5-3-2-4-6-8-10-12-14-18/h18H,2-14H2,1H3,(H,19,20)(H,21,22)
• InChIKey: MJCWBCRPZMLYCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(13-hydroxytridecyl)-2-methylpropanedioic acid
• IUPAC Traditional name: 2-(13-hydroxytridecyl)-2-methylpropanedioic acid

Database IDs

• PubChem SID: 164236729
• PubChem CID: 3094317

CALCULATED PROPERTIES

• Acid pKa: 2.463252
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.741877
• LogD (pH = 7.4): 0.7565157
• Log P: 4.6660285
• Molar Refractivity: 85.204 cm^3
• Polarizability: 33.714565 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds