2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid

C26H48O4Si — CID 57059849

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 57059849) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
• PubChem CID: 57059849
• Molecular Formula: C26H48O4Si
• Molecular Weight: 452.75 g/mol
• Exact Mass: 452.33
• IUPAC Name: 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid
• SMILES: CCCCCCCCC1=CCC(=O)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H48O4Si/c1-7-8-9-10-11-13-16-21-19-20-23(27)22(21)17-14-12-15-18-24(25(28)29)30-31(5,6)26(2,3)4/h19,22,24H,7-18,20H2,1-6H3,(H,28,29)/t22-,24?/m1/s1
• InChIKey: MZGODCCIHFDWHC-LETIRJCYSA-N
• XLogP: 7.68
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.75
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
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 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?

The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 57059849) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid.

What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?

The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCCCCCCC1=CCC(=O)[C@@H]1CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O.

What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?

The InChIKey is MZGODCCIHFDWHC-LETIRJCYSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-7-8-9-10-11-13-16-21-19-20-23(27)22(21)17-14-12-15-18-24(25(28)29)30-31(5,6)26(2,3)4/h19,22,24H,7-18,20H2,1-6H3,(H,28,29)/t22-,24?/m1/s1.

What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid?

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 452.75 g/mol, XLogP of 7.68, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R)-2-octyl-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 57059849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).