tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane

C30H49NO4Si — CID 142652995

About tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane

tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane (PubChem CID 142652995) has the molecular formula C30H49NO4Si and a molecular weight of 515.81 g/mol. Its IUPAC name is tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane
• PubChem CID: 142652995
• Molecular Formula: C30H49NO4Si
• Molecular Weight: 515.81 g/mol
• Exact Mass: 515.34
• IUPAC Name: tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane
• SMILES: CC(=CCC(O[Si](C)(C)C(C)(C)C)c1ccc2oc(C)nc2c1)CCCC(C)COC1CCCCO1
• InChI: InChI=1S/C30H49NO4Si/c1-22(12-11-13-23(2)21-33-29-14-9-10-19-32-29)15-17-27(35-36(7,8)30(4,5)6)25-16-18-28-26(20-25)31-24(3)34-28/h15-16,18,20,23,27,29H,9-14,17,19,21H2,1-8H3
• InChIKey: IDZNIYFPXSKBJL-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 53.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.81
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane (CID 142652995) is tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane is CC(=CCC(O[Si](C)(C)C(C)(C)C)c1ccc2oc(C)nc2c1)CCCC(C)COC1CCCCO1.

What is the InChIKey of tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane?

The InChIKey is IDZNIYFPXSKBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO4Si/c1-22(12-11-13-23(2)21-33-29-14-9-10-19-32-29)15-17-27(35-36(7,8)30(4,5)6)25-16-18-28-26(20-25)31-24(3)34-28/h15-16,18,20,23,27,29H,9-14,17,19,21H2,1-8H3.

What are the key properties of tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane?

tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane has a molecular weight of 515.81 g/mol, XLogP of 8.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4,8-dimethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-9-(oxan-2-yloxy)non-3-enoxy]-dimethylsilane is sourced from PubChem (CID 142652995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).