(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C26H42O4Si — CID 140749974

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

(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 140749974) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• PubChem CID: 140749974
• Molecular Formula: C26H42O4Si
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.29
• IUPAC Name: (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
• SMILES: CC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=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/h8-9,11-12,17,19-22H,7,10,13-16,18H2,1-6H3,(H,28,29)/b11-8-,12-9-,23-19+/t21-,22-/m0/s1
• InChIKey: YQUVJFUDBFWBIW-UQBAWOLESA-N
• XLogP: 7.01
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.70
LogP ≤ 5	7.01
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': '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,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 140749974) is (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

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

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

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

The InChIKey is YQUVJFUDBFWBIW-UQBAWOLESA-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/h8-9,11-12,17,19-22H,7,10,13-16,18H2,1-6H3,(H,28,29)/b11-8-,12-9-,23-19+/t21-,22-/m0/s1.

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

(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 446.70 g/mol, XLogP of 7.01, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 140749974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).