2-cyclohexyl-1,3,2-dioxaborinane

• ChemBase ID: 77159
• Molecular Formular: C9H17BO2
• Molecular Mass: 168.04108
• Monoisotopic Mass: 168.13216018
• SMILES: B1(C2CCCCC2)OCCCO1
• Canonical SMILES: C1COB(OC1)C1CCCCC1
• InChI: InChI=1S/C9H17BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h9H,1-8H2
• InChIKey: AYTWQOOZULADCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-cyclohexyl-1,3,2-dioxaborinane
• Synonyms: (1,3,2-Dioxaborinan-2-yl)cyclohexane

Database IDs

• MDL Number: MFCD06796329
• PubChem SID: 162042033
• PubChem CID: 12841190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0879
• LogD (pH = 7.4): 3.0879
• Log P: 3.0879
• Molar Refractivity: 43.4761 cm^3
• Polarizability: 19.21685 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true