2-(butan-2-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane

• ChemBase ID: 77153
• Molecular Formular: C10H21BO2
• Molecular Mass: 184.08354
• Monoisotopic Mass: 184.16346031
• SMILES: O1C(CC(OB1C(C)CC)C)(C)C
• Canonical SMILES: CCC(B1OC(C)CC(O1)(C)C)C
• InChI: InChI=1S/C10H21BO2/c1-6-8(2)11-12-9(3)7-10(4,5)13-11/h8-9H,6-7H2,1-5H3
• InChIKey: ULSNDPBAQDCMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 4,4,6-trimethyl-2-(sec-butyl)-1,3,2-dioxaborinane
• Synonyms: 2-(sec.Butyl)-4,4,6-trimethyl-1,3,2-dioxaborinate

Database IDs

• MDL Number: MFCD06796326
• PubChem SID: 162042027
• PubChem CID: 44118741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7037
• LogD (pH = 7.4): 3.7037
• Log P: 3.7037
• Molar Refractivity: 49.5521 cm^3
• Polarizability: 21.792545 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true