2-cyclopropyl-4,4,6-trimethyl-1,3,2-dioxaborinane

• ChemBase ID: 77161
• Molecular Formular: C9H17BO2
• Molecular Mass: 168.04108
• Monoisotopic Mass: 168.13216018
• SMILES: O1C(CC(C)(OB1C1CC1)C)C
• Canonical SMILES: CC1OB(OC(C1)(C)C)C1CC1
• InChI: InChI=1S/C9H17BO2/c1-7-6-9(2,3)12-10(11-7)8-4-5-8/h7-8H,4-6H2,1-3H3
• InChIKey: RKMVEQYGZUBPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-cyclopropyl-4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: 2-(Cyclopropyl)-4,4,6-trimethyl-1,3,2-dioxaborinate

Database IDs

• MDL Number: MFCD06796330
• PubChem SID: 162042035
• PubChem CID: 44118743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8034
• LogD (pH = 7.4): 2.8034
• Log P: 2.8034
• Molar Refractivity: 43.1489 cm^3
• Polarizability: 19.21685 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true