2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid

C22H42O6Si — CID 18684365

About 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid

2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid (PubChem CID 18684365) has the molecular formula C22H42O6Si and a molecular weight of 430.66 g/mol. Its IUPAC name is 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid
• PubChem CID: 18684365
• Molecular Formula: C22H42O6Si
• Molecular Weight: 430.66 g/mol
• Exact Mass: 430.28
• IUPAC Name: 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid
• SMILES: CCC(C)(CC(CC(C)(C)C(=O)OC(C)(C)CC[Si](C)(C)C)C(=O)OC)C(=O)O
• InChI: InChI=1S/C22H42O6Si/c1-11-22(6,18(24)25)15-16(17(23)27-7)14-20(2,3)19(26)28-21(4,5)12-13-29(8,9)10/h16H,11-15H2,1-10H3,(H,24,25)
• InChIKey: YSFDUHVQSBOKEW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid?

The IUPAC name of 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid (CID 18684365) is 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid.

What is the SMILES notation for 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid?

The canonical SMILES for 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid is CCC(C)(CC(CC(C)(C)C(=O)OC(C)(C)CC[Si](C)(C)C)C(=O)OC)C(=O)O.

What is the InChIKey of 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid?

The InChIKey is YSFDUHVQSBOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6Si/c1-11-22(6,18(24)25)15-16(17(23)27-7)14-20(2,3)19(26)28-21(4,5)12-13-29(8,9)10/h16H,11-15H2,1-10H3,(H,24,25).

What are the key properties of 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid?

2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid has a molecular weight of 430.66 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid is sourced from PubChem (CID 18684365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).