tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane

C21H40O2Si — CID 135074337

About tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane

tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane (PubChem CID 135074337) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane
• PubChem CID: 135074337
• Molecular Formula: C21H40O2Si
• Molecular Weight: 352.64 g/mol
• Exact Mass: 352.28
• IUPAC Name: tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane
• SMILES: C/C(=C\CO[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC[C@@H]1OC1(C)C
• InChI: InChI=1S/C21H40O2Si/c1-17(13-14-19-21(6,7)23-19)11-10-12-18(2)15-16-22-24(8,9)20(3,4)5/h11,15,19H,10,12-14,16H2,1-9H3/b17-11+,18-15+/t19-/m0/s1
• InChIKey: ZZEOHVGYNLZCOA-WPGCABQBSA-N
• XLogP: 6.64
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.64
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane (CID 135074337) is tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane is C/C(=C\CO[Si](C)(C)C(C)(C)C)CC/C=C(\C)CC[C@@H]1OC1(C)C.

What is the InChIKey of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane?

The InChIKey is ZZEOHVGYNLZCOA-WPGCABQBSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-17(13-14-19-21(6,7)23-19)11-10-12-18(2)15-16-22-24(8,9)20(3,4)5/h11,15,19H,10,12-14,16H2,1-9H3/b17-11+,18-15+/t19-/m0/s1.

What are the key properties of tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane?

tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane has a molecular weight of 352.64 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoxy]-dimethylsilane is sourced from PubChem (CID 135074337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).