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

C26H42O3Si — CID 140749970

IUPAC(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal
SMILESCC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O3Si/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/h8,10,12-13,17,19-23H,7,9,11,14-16,18H2,1-6H3/b12-8-,13-10-,24-19+/t22-,23-/m0/s1
InChIKeyQDKORFKCUPJIQR-MMGSGZORSA-N
MW430.71 g/mol
LogP7.12
Rot. Bonds13

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

(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal (PubChem CID 140749970) has the molecular formula C26H42O3Si and a molecular weight of 430.71 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-enal.

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-enal
PubChem CID140749970
Molecular FormulaC26H42O3Si
Molecular Weight430.71 g/mol
Exact Mass430.29
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-enal
SMILESCC/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H42O3Si/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/h8,10,12-13,17,19-23H,7,9,11,14-16,18H2,1-6H3/b12-8-,13-10-,24-19+/t22-,23-/m0/s1
InChIKeyQDKORFKCUPJIQR-MMGSGZORSA-N
XLogP7.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 57.12
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'}

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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-enal?
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-enal (CID 140749970) is (Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-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]oxyoct-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]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal is CC/C=C\C[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,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal?
The InChIKey is QDKORFKCUPJIQR-MMGSGZORSA-N. The full InChI is InChI=1S/C26H42O3Si/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/h8,10,12-13,17,19-23H,7,9,11,14-16,18H2,1-6H3/b12-8-,13-10-,24-19+/t22-,23-/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-enal?
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal has a molecular weight of 430.71 g/mol, XLogP of 7.12, 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]oxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enal is sourced from PubChem (CID 140749970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).