methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C42H66B3BrO12 — CID 160517787

About methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160517787) has the molecular formula C42H66B3BrO12 and a molecular weight of 875.32 g/mol. Its IUPAC name is methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160517787
• Molecular Formula: C42H66B3BrO12
• Molecular Weight: 875.32 g/mol
• Exact Mass: 874.40
• IUPAC Name: methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)C(C)(C)COc1ccc(Br)cc1
• InChI: InChI=1S/C18H27BO5.C12H24B2O4.C12H15BrO3/c1-16(2,15(20)21-7)12-22-14-10-8-13(9-11-14)19-23-17(3,4)18(5,6)24-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,11(14)15-3)8-16-10-6-4-9(13)5-7-10/h8-11H,12H2,1-7H3;1-8H3;4-7H,8H2,1-3H3
• InChIKey: QTWNTBHXSKSQEQ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.32
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160517787) is methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)C(C)(C)COc1ccc(Br)cc1.

What is the InChIKey of methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is QTWNTBHXSKSQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BO5.C12H24B2O4.C12H15BrO3/c1-16(2,15(20)21-7)12-22-14-10-8-13(9-11-14)19-23-17(3,4)18(5,6)24-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,11(14)15-3)8-16-10-6-4-9(13)5-7-10/h8-11H,12H2,1-7H3;1-8H3;4-7H,8H2,1-3H3.

What are the key properties of methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 875.32 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(4-bromophenoxy)-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160517787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).