5-pentacosylbenzene-1,3-diol

• ChemBase ID: 304619
• Molecular Formular: C31H56O2
• Molecular Mass: 460.77514
• Monoisotopic Mass: 460.42803103
• SMILES: C(CCCCCc1cc(cc(c1)O)O)CCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
• InChIKey: GDJMJAKVVSGNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-pentacosylbenzene-1,3-diol
• IUPAC Traditional name: 5-pentacosylbenzene-1,3-diol
• Synonyms: 5-Pentacosyl-1,3-benzenediol; 5-Pentacosylresorcinol

Database IDs

• CAS Number: 70110-61-1

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 12.549125
• LogD (pH = 7.4): 12.544465
• Log P: 12.549185
• Molar Refractivity: 145.485 cm^3
• Polarizability: 57.579445 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder