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

• ChemBase ID: 288004
• Molecular Formular: C15H25BO4
• Molecular Mass: 280.1676
• Monoisotopic Mass: 280.18458968
• SMILES: CC1(C)C(C)(C)OB(C2=CCC(C(=O)OCC)CC2)O1
• Canonical SMILES: CCOC(=O)C1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H25BO4/c1-6-18-13(17)11-7-9-12(10-8-11)16-19-14(2,3)15(4,5)20-16/h9,11H,6-8,10H2,1-5H3
• InChIKey: ZREZDODZGZVRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049004-32-1
• MDL Number: MFCD11520546
• PubChem SID: 180673535
• PubChem CID: 59278796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9248
• LogD (pH = 7.4): 2.9248
• Log P: 2.9248
• Molar Refractivity: 74.0467 cm^3
• Polarizability: 30.7935 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%