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

C26H42O4Si — CID 102354571

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

7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid (PubChem CID 102354571) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is 7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid.

Molecular Properties

• Compound Name: 7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid
• PubChem CID: 102354571
• Molecular Formula: C26H42O4Si
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.29
• IUPAC Name: 7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid
• SMILES: CCCCC[C@@H](C/C=C1\C(=O)C=C[C@@H]1CC#CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H42O4Si/c1-7-8-11-15-22(30-31(5,6)26(2,3)4)18-19-23-21(17-20-24(23)27)14-12-9-10-13-16-25(28)29/h17,19-22H,7-8,10-11,13-16,18H2,1-6H3,(H,28,29)/b23-19-/t21-,22-/m0/s1
• InChIKey: WQALJKJCZZCTSV-QGINCNFXSA-N
• XLogP: 6.68
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.70
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid (CID 102354571) is 7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid.

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

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

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

The InChIKey is WQALJKJCZZCTSV-QGINCNFXSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-7-8-11-15-22(30-31(5,6)26(2,3)4)18-19-23-21(17-20-24(23)27)14-12-9-10-13-16-25(28)29/h17,19-22H,7-8,10-11,13-16,18H2,1-6H3,(H,28,29)/b23-19-/t21-,22-/m0/s1.

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

7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid has a molecular weight of 446.70 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5Z)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-ynoic acid is sourced from PubChem (CID 102354571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).