hexatriacontanoic acid

• ChemBase ID: 127695
• Molecular Formular: C36H72O2
• Molecular Mass: 536.95568
• Monoisotopic Mass: 536.55323154
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38)
• InChIKey: LRKATBAZQAWAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexatriacontanoic acid
• IUPAC Traditional name: hexatriacontanoic acid
• Synonyms: Hexatriacontanoic acid

Database IDs

• CAS Number: 4299-38-1
• PubChem SID: 162222013
• PubChem CID: 5282596
• Chemspider ID: 4445723
• Wikipedia Title: Hexatriacontanoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 14.49215
• LogD (pH = 7.4): 12.733015
• Log P: 15.147956
• Molar Refractivity: 169.1036 cm^3
• Polarizability: 67.6282 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false