4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one

C22H42O4Si — CID 134901744

About 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one

4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one (PubChem CID 134901744) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
• PubChem CID: 134901744
• Molecular Formula: C22H42O4Si
• Molecular Weight: 398.66 g/mol
• Exact Mass: 398.29
• IUPAC Name: 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one
• SMILES: CCOC(C)OCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
• InChI: InChI=1S/C22H42O4Si/c1-8-24-18(2)25-15-13-11-9-10-12-14-19-16-20(17-21(19)23)26-27(6,7)22(3,4)5/h16,18,20H,8-15,17H2,1-7H3
• InChIKey: YYJFBHALEUXVLO-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?

The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one (CID 134901744) is 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one.

What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?

The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one is CCOC(C)OCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O.

What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?

The InChIKey is YYJFBHALEUXVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-8-24-18(2)25-15-13-11-9-10-12-14-19-16-20(17-21(19)23)26-27(6,7)22(3,4)5/h16,18,20H,8-15,17H2,1-7H3.

What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one?

4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one has a molecular weight of 398.66 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-[7-(1-ethoxyethoxy)heptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 134901744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).