tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane

C30H52O2Si — CID 24885916

About tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane

tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane (PubChem CID 24885916) has the molecular formula C30H52O2Si and a molecular weight of 472.83 g/mol. Its IUPAC name is tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane
• PubChem CID: 24885916
• Molecular Formula: C30H52O2Si
• Molecular Weight: 472.83 g/mol
• Exact Mass: 472.37
• IUPAC Name: tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane
• SMILES: CCC#CCC/C=C(\CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H52O2Si/c1-11-12-13-14-15-21-27(32-33(9,10)29(4,5)6)22-17-20-25(2)18-16-19-26(3)23-24-28-30(7,8)31-28/h19-21,28H,11,14-18,22-24H2,1-10H3/b25-20+,26-19+,27-21+/t28-/m0/s1
• InChIKey: WNYOHQBOCINLJC-CWPGWYQGSA-N
• XLogP: 9.50
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.83
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane (CID 24885916) is tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane is CCC#CCC/C=C(\CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane?

The InChIKey is WNYOHQBOCINLJC-CWPGWYQGSA-N. The full InChI is InChI=1S/C30H52O2Si/c1-11-12-13-14-15-21-27(32-33(9,10)29(4,5)6)22-17-20-25(2)18-16-19-26(3)23-24-28-30(7,8)31-28/h19-21,28H,11,14-18,22-24H2,1-10H3/b25-20+,26-19+,27-21+/t28-/m0/s1.

What are the key properties of tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane?

tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane has a molecular weight of 472.83 g/mol, XLogP of 9.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(7E,11E,15E)-18-[(2S)-3,3-dimethyloxiran-2-yl]-12,16-dimethyloctadeca-7,11,15-trien-3-yn-8-yl]oxy-dimethylsilane is sourced from PubChem (CID 24885916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).