3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid

C35H50O7Si — CID 174441455

About 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid

3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid (PubChem CID 174441455) has the molecular formula C35H50O7Si and a molecular weight of 610.86 g/mol. Its IUPAC name is 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid
• PubChem CID: 174441455
• Molecular Formula: C35H50O7Si
• Molecular Weight: 610.86 g/mol
• Exact Mass: 610.33
• IUPAC Name: 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid
• SMILES: CCOC(=O)C(CC(=O)O)C(=O)OCCCCC1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C35H50O7Si/c1-5-40-32(38)30(27-31(36)37)33(39)41-25-16-15-23-35(21-13-8-14-22-35)24-26-42-43(34(2,3)4,28-17-9-6-10-18-28)29-19-11-7-12-20-29/h6-7,9-12,17-20,30H,5,8,13-16,21-27H2,1-4H3,(H,36,37)
• InChIKey: OAOOUTHIIWFAGH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.86
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid?

The IUPAC name of 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid (CID 174441455) is 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid.

What is the SMILES notation for 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid?

The canonical SMILES for 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)C(=O)OCCCCC1(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCCC1.

What is the InChIKey of 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid?

The InChIKey is OAOOUTHIIWFAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O7Si/c1-5-40-32(38)30(27-31(36)37)33(39)41-25-16-15-23-35(21-13-8-14-22-35)24-26-42-43(34(2,3)4,28-17-9-6-10-18-28)29-19-11-7-12-20-29/h6-7,9-12,17-20,30H,5,8,13-16,21-27H2,1-4H3,(H,36,37).

What are the key properties of 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid?

3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid has a molecular weight of 610.86 g/mol, XLogP of 6.27, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]butoxycarbonyl]-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 174441455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).