octadecylboronic acid

• ChemBase ID: 111636
• Molecular Formular: C18H39BO2
• Molecular Mass: 298.31206
• Monoisotopic Mass: 298.30431089
• SMILES: CCCCCCCCCCCCCCCCCCB(O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCB(O)O
• InChI: InChI=1S/C18H39BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h20-21H,2-18H2,1H3
• InChIKey: HGDBMZFQJKWYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecylboronic acid
• IUPAC Traditional name: octadecylboronic acid
• Synonyms: OCTADECYLBORONIC ACID

Database IDs

• CAS Number: 4445-09-4
• PubChem SID: 162096695
• PubChem CID: 521161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7191
• LogD (pH = 7.4): 6.7191
• Log P: 6.7191
• Molar Refractivity: 89.125496 cm^3
• Polarizability: 37.144108 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 89°C

DETAILS

MP Biomedicals - 05220134

MP Biomedicals Rare Chemical collection