diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate

C22H44O5Si2 — CID 24881699

IUPACdiethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(/C=C/[Si](C)(C)C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-11-25-20(23)19(21(24)26-12-2)18(15-17-28(6,7)8)14-13-16-27-29(9,10)22(3,4)5/h15,17-19H,11-14,16H2,1-10H3/b17-15+
InChIKeyOGFMAMPSHSIHTK-BMRADRMJSA-N
MW444.76 g/mol
LogP5.58
Rot. Bonds12

About diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate

diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate (PubChem CID 24881699) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate
PubChem CID24881699
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Namediethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(/C=C/[Si](C)(C)C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-11-25-20(23)19(21(24)26-12-2)18(15-17-28(6,7)8)14-13-16-27-29(9,10)22(3,4)5/h15,17-19H,11-14,16H2,1-10H3/b17-15+
InChIKeyOGFMAMPSHSIHTK-BMRADRMJSA-N
XLogP5.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate (CID 24881699) is diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(/C=C/[Si](C)(C)C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate?
The InChIKey is OGFMAMPSHSIHTK-BMRADRMJSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-11-25-20(23)19(21(24)26-12-2)18(15-17-28(6,7)8)14-13-16-27-29(9,10)22(3,4)5/h15,17-19H,11-14,16H2,1-10H3/b17-15+.
What are the key properties of diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate?
diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate has a molecular weight of 444.76 g/mol, XLogP of 5.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate is sourced from PubChem (CID 24881699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).