tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane

C32H48O3Si2 — CID 87503923

About tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane

tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane (PubChem CID 87503923) has the molecular formula C32H48O3Si2 and a molecular weight of 536.91 g/mol. Its IUPAC name is tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane
• PubChem CID: 87503923
• Molecular Formula: C32H48O3Si2
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.31
• IUPAC Name: tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane
• SMILES: C#C/C=C(\CC)c1cccc(OC(C)c2ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c2)c1
• InChI: InChI=1S/C32H48O3Si2/c1-14-17-25(15-2)27-18-16-19-28(22-27)33-24(3)26-20-21-29(34-36(10,11)31(4,5)6)30(23-26)35-37(12,13)32(7,8)9/h1,16-24H,15H2,2-13H3/b25-17+
• InChIKey: MNTNFGVAIAMCCP-KOEQRZSOSA-N
• XLogP: 10.02
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane (CID 87503923) is tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane is C#C/C=C(\CC)c1cccc(OC(C)c2ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane?

The InChIKey is MNTNFGVAIAMCCP-KOEQRZSOSA-N. The full InChI is InChI=1S/C32H48O3Si2/c1-14-17-25(15-2)27-18-16-19-28(22-27)33-24(3)26-20-21-29(34-36(10,11)31(4,5)6)30(23-26)35-37(12,13)32(7,8)9/h1,16-24H,15H2,2-13H3/b25-17+.

What are the key properties of tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane?

tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane has a molecular weight of 536.91 g/mol, XLogP of 10.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4-[1-[3-[(E)-hex-3-en-5-yn-3-yl]phenoxy]ethyl]phenoxy]-dimethylsilane is sourced from PubChem (CID 87503923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).