[4-(dihydroxyboranyl)-2,5-dihexylphenyl]boronic acid

• ChemBase ID: 89923
• Molecular Formular: C18H32B2O4
• Molecular Mass: 334.06628
• Monoisotopic Mass: 334.2486703
• SMILES: B(c1c(cc(c(c1)CCCCCC)B(O)O)CCCCCC)(O)O
• Canonical SMILES: CCCCCCc1cc(B(O)O)c(cc1B(O)O)CCCCCC
• InChI: InChI=1S/C18H32B2O4/c1-3-5-7-9-11-15-13-18(20(23)24)16(12-10-8-6-4-2)14-17(15)19(21)22/h13-14,21-24H,3-12H2,1-2H3
• InChIKey: LBOFMYIWYRYZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dihydroxyboranyl)-2,5-dihexylphenyl]boronic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-2,5-dihexylphenylboronic acid
• Synonyms: 2,5-Dihexylbenzene-1,4-bis(boronic acid)

Database IDs

• MDL Number: MFCD01318945
• PubChem SID: 162076778
• PubChem CID: 2735519

CALCULATED PROPERTIES

• Acid pKa: 8.278356
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 6.129681
• LogD (pH = 7.4): 6.0757427
• Log P: 6.1304
• Molar Refractivity: 91.2414 cm^3
• Polarizability: 38.689346 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false