bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate

C40H64O8Si2 — CID 71579848

About bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate

bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate (PubChem CID 71579848) has the molecular formula C40H64O8Si2 and a molecular weight of 729.12 g/mol. Its IUPAC name is bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate
• PubChem CID: 71579848
• Molecular Formula: C40H64O8Si2
• Molecular Weight: 729.12 g/mol
• Exact Mass: 728.41
• IUPAC Name: bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate
• SMILES: CC(C)OCCOC(=O)C1C(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(C(=O)OCCOC(C)C)C1c1ccc(O[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C40H64O8Si2/c1-27(2)43-23-25-45-37(41)35-33(29-15-19-31(20-16-29)47-49(11,12)39(5,6)7)36(38(42)46-26-24-44-28(3)4)34(35)30-17-21-32(22-18-30)48-50(13,14)40(8,9)10/h15-22,27-28,33-36H,23-26H2,1-14H3
• InChIKey: XUUBTNZPOHIBSK-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.12
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

The IUPAC name of bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate (CID 71579848) is bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate.

What is the SMILES notation for bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

The canonical SMILES for bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate is CC(C)OCCOC(=O)C1C(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(C(=O)OCCOC(C)C)C1c1ccc(O[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

The InChIKey is XUUBTNZPOHIBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O8Si2/c1-27(2)43-23-25-45-37(41)35-33(29-15-19-31(20-16-29)47-49(11,12)39(5,6)7)36(38(42)46-26-24-44-28(3)4)34(35)30-17-21-32(22-18-30)48-50(13,14)40(8,9)10/h15-22,27-28,33-36H,23-26H2,1-14H3.

What are the key properties of bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate?

bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate has a molecular weight of 729.12 g/mol, XLogP of 9.50, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-propan-2-yloxyethyl) 2,4-bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71579848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).