2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

C28H60O6Si4 — CID 18684367

About 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (PubChem CID 18684367) has the molecular formula C28H60O6Si4 and a molecular weight of 605.13 g/mol. Its IUPAC name is 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
• PubChem CID: 18684367
• Molecular Formula: C28H60O6Si4
• Molecular Weight: 605.13 g/mol
• Exact Mass: 604.35
• IUPAC Name: 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
• SMILES: CCC(C)(CC(CC(C)(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(=O)OC)C(=O)O
• InChI: InChI=1S/C28H60O6Si4/c1-17-28(6,24(30)31)21-22(23(29)33-7)20-26(2,3)25(32)34-27(4,5)18-19-38(35(8,9)10,36(11,12)13)37(14,15)16/h22H,17-21H2,1-16H3,(H,30,31)
• InChIKey: KCZRRODLVDUXFC-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.13
LogP ≤ 5	7.49
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-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?

The IUPAC name of 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (CID 18684367) is 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.

What is the SMILES notation for 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?

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

The InChIKey is KCZRRODLVDUXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60O6Si4/c1-17-28(6,24(30)31)21-22(23(29)33-7)20-26(2,3)25(32)34-27(4,5)18-19-38(35(8,9)10,36(11,12)13)37(14,15)16/h22H,17-21H2,1-16H3,(H,30,31).

What are the key properties of 2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?

2-ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid has a molecular weight of 605.13 g/mol, XLogP of 7.49, 15 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-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 18684367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).