sodium 9,10-dihydroxyoctadecanoate

• ChemBase ID: 107246
• Molecular Formular: C18H35NaO4
• Molecular Mass: 338.45787
• Monoisotopic Mass: 338.24330388
• SMILES: [Na+].CCCCCCCCC(O)C(O)CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCC(C(CCCCCCCC(=O)[O-])O)O.[Na+]
• InChI: InChI=1S/C18H36O4.Na/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22;/h16-17,19-20H,2-15H2,1H3,(H,21,22);/q;+1/p-1
• InChIKey: HQCPAOZSBHJRKS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 9,10-dihydroxyoctadecanoate
• IUPAC Traditional name: potassium 9,10-dihydroxyoctadecanoate
• Synonyms: 9,10-DIHYDROXY STEARIC ACID

Database IDs

• CAS Number: 120-87-6
• EC Number: 204-432-2
• PubChem SID: 162094519
• PubChem CID: 23684554

CALCULATED PROPERTIES

• Acid pKa: 4.6153255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7471685
• LogD (pH = 7.4): 1.9705827
• Log P: 4.684098
• Molar Refractivity: 100.1537 cm^3
• Polarizability: 35.522152 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true