ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate

C21H41BO5Si — CID 154712928

About ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate

ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate (PubChem CID 154712928) has the molecular formula C21H41BO5Si and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
• PubChem CID: 154712928
• Molecular Formula: C21H41BO5Si
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.28
• IUPAC Name: ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
• SMILES: CCOC(=O)/C=C(/CCCCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C21H41BO5Si/c1-11-24-18(23)16-17(22-26-20(5,6)21(7,8)27-22)14-12-13-15-25-28(9,10)19(2,3)4/h16H,11-15H2,1-10H3/b17-16-
• InChIKey: OSFVMIKPBIMTLK-MSUUIHNZSA-N
• XLogP: 5.30
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?

The IUPAC name of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate (CID 154712928) is ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate.

What is the SMILES notation for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?

The canonical SMILES for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate is CCOC(=O)/C=C(/CCCCO[Si](C)(C)C(C)(C)C)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?

The InChIKey is OSFVMIKPBIMTLK-MSUUIHNZSA-N. The full InChI is InChI=1S/C21H41BO5Si/c1-11-24-18(23)16-17(22-26-20(5,6)21(7,8)27-22)14-12-13-15-25-28(9,10)19(2,3)4/h16H,11-15H2,1-10H3/b17-16-.

What are the key properties of ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate?

ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate has a molecular weight of 412.45 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate is sourced from PubChem (CID 154712928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).