diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

C22H38O5Si — CID 11742318

IUPACdiethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/CO[Si](C)(C)C(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O5Si/c1-9-12-13-16-22(19(23)25-10-2,20(24)26-11-3)17-14-15-18-27-28(7,8)21(4,5)6/h9,12-15H,1,10-11,16-18H2,2-8H3/b13-12+,15-14+
InChIKeyXIJDVQNHSJLEAP-SQIWNDBBSA-N
MW410.63 g/mol
LogP5.20
Rot. Bonds12

About diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate

diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 11742318) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID11742318
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Namediethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C/C=C/CO[Si](C)(C)C(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H38O5Si/c1-9-12-13-16-22(19(23)25-10-2,20(24)26-11-3)17-14-15-18-27-28(7,8)21(4,5)6/h9,12-15H,1,10-11,16-18H2,2-8H3/b13-12+,15-14+
InChIKeyXIJDVQNHSJLEAP-SQIWNDBBSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 11742318) is diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(C/C=C/CO[Si](C)(C)C(C)(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is XIJDVQNHSJLEAP-SQIWNDBBSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-9-12-13-16-22(19(23)25-10-2,20(24)26-11-3)17-14-15-18-27-28(7,8)21(4,5)6/h9,12-15H,1,10-11,16-18H2,2-8H3/b13-12+,15-14+.
What are the key properties of diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate?
diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 410.63 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 11742318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).