[(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

C22H36O4Si — CID 59941497

About [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate

[(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (PubChem CID 59941497) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.

Molecular Properties

• Compound Name: [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
• PubChem CID: 59941497
• Molecular Formula: C22H36O4Si
• Molecular Weight: 392.61 g/mol
• Exact Mass: 392.24
• IUPAC Name: [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate
• SMILES: C/C=C/COC(=O)CCC/C=C\CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
• InChI: InChI=1S/C22H36O4Si/c1-7-8-15-25-21(24)14-12-10-9-11-13-18-16-19(17-20(18)23)26-27(5,6)22(2,3)4/h7-9,11,16,19H,10,12-15,17H2,1-6H3/b8-7+,11-9-
• InChIKey: KEIUSJATSXIVNX-OHFYBLQUSA-N
• XLogP: 5.51
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.61
LogP ≤ 5	5.51
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?

The IUPAC name of [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate (CID 59941497) is [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate.

What is the SMILES notation for [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?

The canonical SMILES for [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is C/C=C/COC(=O)CCC/C=C\CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O.

What is the InChIKey of [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?

The InChIKey is KEIUSJATSXIVNX-OHFYBLQUSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-7-8-15-25-21(24)14-12-10-9-11-13-18-16-19(17-20(18)23)26-27(5,6)22(2,3)4/h7-9,11,16,19H,10,12-15,17H2,1-6H3/b8-7+,11-9-.

What are the key properties of [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate?

[(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate has a molecular weight of 392.61 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-but-2-enyl] (Z)-7-[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 59941497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).