[(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane

C26H51BOSi — CID 134999914

About [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane

[(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134999914) has the molecular formula C26H51BOSi and a molecular weight of 418.59 g/mol. Its IUPAC name is [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 134999914
• Molecular Formula: C26H51BOSi
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.38
• IUPAC Name: [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC/C=C\C[C@@H](/C=C\C=C\B(C(C)C(C)C)C(C)C(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H51BOSi/c1-13-14-15-18-25(28-29(11,12)26(8,9)10)19-16-17-20-27(23(6)21(2)3)24(7)22(4)5/h14-17,19-25H,13,18H2,1-12H3/b15-14-,19-16-,20-17+/t23?,24?,25-/m0/s1
• InChIKey: UWIVTQLBXUJNHW-PCHXSFOCSA-N
• XLogP: 8.97
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane (CID 134999914) is [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane is CC/C=C\C[C@@H](/C=C\C=C\B(C(C)C(C)C)C(C)C(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is UWIVTQLBXUJNHW-PCHXSFOCSA-N. The full InChI is InChI=1S/C26H51BOSi/c1-13-14-15-18-25(28-29(11,12)26(8,9)10)19-16-17-20-27(23(6)21(2)3)24(7)22(4)5/h14-17,19-25H,13,18H2,1-12H3/b15-14-,19-16-,20-17+/t23?,24?,25-/m0/s1.

What are the key properties of [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane?

[(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 418.59 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E,3Z,5S,7Z)-1-[bis(3-methylbutan-2-yl)boranyl]deca-1,3,7-trien-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134999914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).