(Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal

C28H44O3Si — CID 140749943

IUPAC(Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal
SMILESCC/C=C\C/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H44O3Si/c1-7-8-9-10-11-15-18-25(31-32(5,6)28(2,3)4)20-21-26-24(19-22-27(26)30)17-14-12-13-16-23-29/h8-9,11-12,14-15,19,21-25H,7,10,13,16-18,20H2,1-6H3/b9-8-,14-12-,15-11-,26-21+/t24-,25-/m0/s1
InChIKeyOKCOBCOMOGAKGH-CJSJZMDNSA-N
MW456.74 g/mol
LogP7.68
Rot. Bonds14

About (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal

(Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal (PubChem CID 140749943) has the molecular formula C28H44O3Si and a molecular weight of 456.74 g/mol. Its IUPAC name is (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal.

Molecular Properties

Compound Name(Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal
PubChem CID140749943
Molecular FormulaC28H44O3Si
Molecular Weight456.74 g/mol
Exact Mass456.31
IUPAC Name(Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal
SMILESCC/C=C\C/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H44O3Si/c1-7-8-9-10-11-15-18-25(31-32(5,6)28(2,3)4)20-21-26-24(19-22-27(26)30)17-14-12-13-16-23-29/h8-9,11-12,14-15,19,21-25H,7,10,13,16-18,20H2,1-6H3/b9-8-,14-12-,15-11-,26-21+/t24-,25-/m0/s1
InChIKeyOKCOBCOMOGAKGH-CJSJZMDNSA-N
XLogP7.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.74
LogP ≤ 57.68
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)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal?
The IUPAC name of (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal (CID 140749943) is (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal.
What is the SMILES notation for (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal?
The canonical SMILES for (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal is CC/C=C\C/C=C\C[C@@H](C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal?
The InChIKey is OKCOBCOMOGAKGH-CJSJZMDNSA-N. The full InChI is InChI=1S/C28H44O3Si/c1-7-8-9-10-11-15-18-25(31-32(5,6)28(2,3)4)20-21-26-24(19-22-27(26)30)17-14-12-13-16-23-29/h8-9,11-12,14-15,19,21-25H,7,10,13,16-18,20H2,1-6H3/b9-8-,14-12-,15-11-,26-21+/t24-,25-/m0/s1.
What are the key properties of (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal?
(Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal has a molecular weight of 456.74 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S,5E)-5-[(3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enal is sourced from PubChem (CID 140749943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).