[2,5-bis(2,5,8,11,14-pentaoxapentadecan-1-yl)phenyl]boronic acid

• ChemBase ID: 75772
• Molecular Formular: C26H47BO12
• Molecular Mass: 562.45518
• Monoisotopic Mass: 562.31605734
• SMILES: O(Cc1c(cc(cc1)COCCOCCOCCOCCOC)B(O)O)CCOCCOCCOCCOC
• Canonical SMILES: COCCOCCOCCOCCOCc1ccc(c(c1)B(O)O)COCCOCCOCCOCCOC
• InChI: InChI=1S/C26H47BO12/c1-30-5-7-32-9-11-34-13-15-36-17-19-38-22-24-3-4-25(26(21-24)27(28)29)23-39-20-18-37-16-14-35-12-10-33-8-6-31-2/h3-4,21,28-29H,5-20,22-23H2,1-2H3
• InChIKey: HYJIKPHPEGUMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,5-bis(2,5,8,11,14-pentaoxapentadecan-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 2,5-bis(2,5,8,11,14-pentaoxapentadecan-1-yl)phenylboronic acid
• Synonyms: 2,5-Di-(2,5,8,11,14-pentaoxapentadec-1-yl)benzeneboronic acid

Database IDs

• MDL Number: MFCD09800893
• PubChem SID: 162040690
• PubChem CID: 44118623

CALCULATED PROPERTIES

• Acid pKa: 8.590289
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -0.19295071
• LogD (pH = 7.4): -0.21961166
• Log P: -0.1926
• Molar Refractivity: 142.0857 cm^3
• Polarizability: 57.398525 Å^3
• Polar Surface Area: 132.76 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant