(Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal

C26H44O3Si — CID 102354569

About (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal

(Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal (PubChem CID 102354569) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal.

Molecular Properties

• Compound Name: (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
• PubChem CID: 102354569
• Molecular Formula: C26H44O3Si
• Molecular Weight: 432.72 g/mol
• Exact Mass: 432.31
• IUPAC Name: (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
• SMILES: CCCCC[C@@H](C/C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H44O3Si/c1-7-8-12-16-23(29-30(5,6)26(2,3)4)18-19-24-22(17-20-25(24)28)15-13-10-9-11-14-21-27/h10,13,17,19-23H,7-9,11-12,14-16,18H2,1-6H3/b13-10-,24-19-/t22-,23-/m0/s1
• InChIKey: WGPZPUAZNLUDSN-CLVCCAKBSA-N
• XLogP: 7.34
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?

The IUPAC name of (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal (CID 102354569) is (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal.

What is the SMILES notation for (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?

The canonical SMILES for (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal is CCCCC[C@@H](C/C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?

The InChIKey is WGPZPUAZNLUDSN-CLVCCAKBSA-N. The full InChI is InChI=1S/C26H44O3Si/c1-7-8-12-16-23(29-30(5,6)26(2,3)4)18-19-24-22(17-20-25(24)28)15-13-10-9-11-14-21-27/h10,13,17,19-23H,7-9,11-12,14-16,18H2,1-6H3/b13-10-,24-19-/t22-,23-/m0/s1.

What are the key properties of (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?

(Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal has a molecular weight of 432.72 g/mol, XLogP of 7.34, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal is sourced from PubChem (CID 102354569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).