(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal

C26H39F3O3Si — CID 140749989

IUPAC(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O
InChIInChI=1S/C26H39F3O3Si/c1-25(2,3)33(4,5)32-22(14-10-11-19-26(27,28)29)16-17-23-21(15-18-24(23)31)13-9-7-6-8-12-20-30/h7,9-11,15,17-18,20-22H,6,8,12-14,16,19H2,1-5H3/b9-7-,11-10-,23-17+/t21-,22-/m0/s1
InChIKeyVTKPXDHNVRYMFS-ZWSLKDTJSA-N
MW484.68 g/mol
LogP7.66
Rot. Bonds13

About (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal

(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal (PubChem CID 140749989) has the molecular formula C26H39F3O3Si and a molecular weight of 484.68 g/mol. Its IUPAC name is (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal.

Molecular Properties

Compound Name(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
PubChem CID140749989
Molecular FormulaC26H39F3O3Si
Molecular Weight484.68 g/mol
Exact Mass484.26
IUPAC Name(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
SMILESCC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O
InChIInChI=1S/C26H39F3O3Si/c1-25(2,3)33(4,5)32-22(14-10-11-19-26(27,28)29)16-17-23-21(15-18-24(23)31)13-9-7-6-8-12-20-30/h7,9-11,15,17-18,20-22H,6,8,12-14,16,19H2,1-5H3/b9-7-,11-10-,23-17+/t21-,22-/m0/s1
InChIKeyVTKPXDHNVRYMFS-ZWSLKDTJSA-N
XLogP7.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?
The IUPAC name of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal (CID 140749989) is (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal.
What is the SMILES notation for (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?
The canonical SMILES for (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal is CC(C)(C)[Si](C)(C)O[C@@H](C/C=C\CC(F)(F)F)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O.
What is the InChIKey of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?
The InChIKey is VTKPXDHNVRYMFS-ZWSLKDTJSA-N. The full InChI is InChI=1S/C26H39F3O3Si/c1-25(2,3)33(4,5)32-22(14-10-11-19-26(27,28)29)16-17-23-21(15-18-24(23)31)13-9-7-6-8-12-20-30/h7,9-11,15,17-18,20-22H,6,8,12-14,16,19H2,1-5H3/b9-7-,11-10-,23-17+/t21-,22-/m0/s1.
What are the key properties of (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal has a molecular weight of 484.68 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 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]oxy-8,8,8-trifluorooct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal is sourced from PubChem (CID 140749989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).