[(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate

C22H41BO5Si — CID 102396890

About [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate

[(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate (PubChem CID 102396890) has the molecular formula C22H41BO5Si and a molecular weight of 424.46 g/mol. Its IUPAC name is [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate.

Molecular Properties

• Compound Name: [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate
• PubChem CID: 102396890
• Molecular Formula: C22H41BO5Si
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.28
• IUPAC Name: [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate
• SMILES: C=C(/C(=C/CCOC(C)=O)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H41BO5Si/c1-16(17(2)26-29(11,12)20(4,5)6)19(14-13-15-25-18(3)24)23-27-21(7,8)22(9,10)28-23/h14,17H,1,13,15H2,2-12H3/b19-14-
• InChIKey: IDGZPHLERORMLE-RGEXLXHISA-N
• XLogP: 5.46
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	5.46
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate?

The IUPAC name of [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate (CID 102396890) is [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate.

What is the SMILES notation for [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate?

The canonical SMILES for [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate is C=C(/C(=C/CCOC(C)=O)B1OC(C)(C)C(C)(C)O1)C(C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate?

The InChIKey is IDGZPHLERORMLE-RGEXLXHISA-N. The full InChI is InChI=1S/C22H41BO5Si/c1-16(17(2)26-29(11,12)20(4,5)6)19(14-13-15-25-18(3)24)23-27-21(7,8)22(9,10)28-23/h14,17H,1,13,15H2,2-12H3/b19-14-.

What are the key properties of [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate?

[(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate has a molecular weight of 424.46 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-enyl] acetate is sourced from PubChem (CID 102396890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).