methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate

• ChemBase ID: 288015
• Molecular Formular: C14H23BO4
• Molecular Mass: 266.14102
• Monoisotopic Mass: 266.16893962
• SMILES: CC1(C)C(C)(C)OB(C2=CCC(C(=O)OC)CC2)O1
• Canonical SMILES: COC(=O)C1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H23BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5/h8,10H,6-7,9H2,1-5H3
• InChIKey: SXBXVZNWDYRGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
• Synonyms: Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enecarboxylate

Database IDs

• CAS Number: 151075-20-6
• MDL Number: MFCD11520532
• PubChem SID: 180673546
• PubChem CID: 66980107

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5823
• LogD (pH = 7.4): 2.5823
• Log P: 2.5823
• Molar Refractivity: 69.2981 cm^3
• Polarizability: 28.954264 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%