ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate

C28H36O3Si — CID 100965528

About ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate

ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate (PubChem CID 100965528) has the molecular formula C28H36O3Si and a molecular weight of 448.68 g/mol. Its IUPAC name is ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate
• PubChem CID: 100965528
• Molecular Formula: C28H36O3Si
• Molecular Weight: 448.68 g/mol
• Exact Mass: 448.24
• IUPAC Name: ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate
• SMILES: C/C=C/C1(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=C(C)C(=O)OCC)C1
• InChI: InChI=1S/C28H36O3Si/c1-7-19-28(20-23(21-28)22(3)26(29)30-8-2)31-32(27(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h7,9-19H,8,20-21H2,1-6H3/b19-7+,23-22-
• InChIKey: DLPDAGDXIPDOHR-PLZUCMGWSA-N
• XLogP: 5.55
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate?

The IUPAC name of ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate (CID 100965528) is ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate.

What is the SMILES notation for ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate?

The canonical SMILES for ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate is C/C=C/C1(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=C(C)C(=O)OCC)C1.

What is the InChIKey of ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate?

The InChIKey is DLPDAGDXIPDOHR-PLZUCMGWSA-N. The full InChI is InChI=1S/C28H36O3Si/c1-7-19-28(20-23(21-28)22(3)26(29)30-8-2)31-32(27(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h7,9-19H,8,20-21H2,1-6H3/b19-7+,23-22-.

What are the key properties of ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate?

ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate has a molecular weight of 448.68 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-3-[(E)-prop-1-enyl]cyclobutylidene]propanoate is sourced from PubChem (CID 100965528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).