4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid

C28H46O4Si — CID 140825982

About 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid

4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid (PubChem CID 140825982) has the molecular formula C28H46O4Si and a molecular weight of 474.76 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid
• PubChem CID: 140825982
• Molecular Formula: C28H46O4Si
• Molecular Weight: 474.76 g/mol
• Exact Mass: 474.32
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid
• SMILES: CCCCCc1cc(O[Si](C)(C)C(C)(C)C)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
• InChI: InChI=1S/C28H46O4Si/c1-10-11-12-16-22-19-24(32-33(8,9)28(5,6)7)23(26(29)25(22)27(30)31)18-17-21(4)15-13-14-20(2)3/h14,17,19,29H,10-13,15-16,18H2,1-9H3,(H,30,31)/b21-17+
• InChIKey: GNMQNRROEICSJE-HEHNFIMWSA-N
• XLogP: 8.44
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.76
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid (CID 140825982) is 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid is CCCCCc1cc(O[Si](C)(C)C(C)(C)C)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid?

The InChIKey is GNMQNRROEICSJE-HEHNFIMWSA-N. The full InChI is InChI=1S/C28H46O4Si/c1-10-11-12-16-22-19-24(32-33(8,9)28(5,6)7)23(26(29)25(22)27(30)31)18-17-21(4)15-13-14-20(2)3/h14,17,19,29H,10-13,15-16,18H2,1-9H3,(H,30,31)/b21-17+.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid?

4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid has a molecular weight of 474.76 g/mol, XLogP of 8.44, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-6-pentylbenzoic acid is sourced from PubChem (CID 140825982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).