diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate

C21H40O4Si — CID 10691453

IUPACdiethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate
SMILESC/C=C/CC(C(=O)OCC)(C(=O)OCC)C(C)CC[Si](CC)(CC)CC
InChIInChI=1S/C21H40O4Si/c1-8-14-16-21(19(22)24-9-2,20(23)25-10-3)18(7)15-17-26(11-4,12-5)13-6/h8,14,18H,9-13,15-17H2,1-7H3/b14-8+
InChIKeyZZNWUUSLHCCZQG-RIYZIHGNSA-N
MW384.63 g/mol
LogP5.60
Rot. Bonds13

About diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate

diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate (PubChem CID 10691453) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate
PubChem CID10691453
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Namediethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate
SMILESC/C=C/CC(C(=O)OCC)(C(=O)OCC)C(C)CC[Si](CC)(CC)CC
InChIInChI=1S/C21H40O4Si/c1-8-14-16-21(19(22)24-9-2,20(23)25-10-3)18(7)15-17-26(11-4,12-5)13-6/h8,14,18H,9-13,15-17H2,1-7H3/b14-8+
InChIKeyZZNWUUSLHCCZQG-RIYZIHGNSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

diethyl 2-[(E)-but-2-enyl]-2-but-3-enylpropanedioate
CID 11414508
Diethyl 2-(3,7-dimethylocta-1,6-dien-3-yl)propanedioate
CID 10881001
dimethyl 2-[(E)-4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]but-2-enyl]propanedioate
CID 10950262
diethyl 3-[(E)-2-trimethylsilylethenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 14931221
Diethyl 3-ethenyl-4-(trimethylsilylmethyl)cyclopent-3-ene-1,1-dicarboxylate
CID 14931223
diethyl 2-[(E)-4-cyclopropylbut-3-en-2-yl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 24808269
diethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-trimethylsilylhex-1-en-3-yl]propanedioate
CID 24881699
Dimethyl 3-triethoxysilylcyclohex-3-ene-1,1-dicarboxylate
CID 86089165
Dimethyl 2-but-3-enyl-2-(2-triethoxysilylprop-2-enyl)propanedioate
CID 101383510
dimethyl 2-[(E)-6-[tert-butyl(dimethyl)silyl]oxyhex-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143484
diethyl 2-[(E)-pent-3-enyl]-2-propan-2-ylpropanedioate
CID 134872880
diethyl 2-[(E)-pent-3-enyl]-2-prop-2-enylpropanedioate
CID 134892499

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate?
The IUPAC name of diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate (CID 10691453) is diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate is C/C=C/CC(C(=O)OCC)(C(=O)OCC)C(C)CC[Si](CC)(CC)CC.
What is the InChIKey of diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate?
The InChIKey is ZZNWUUSLHCCZQG-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-8-14-16-21(19(22)24-9-2,20(23)25-10-3)18(7)15-17-26(11-4,12-5)13-6/h8,14,18H,9-13,15-17H2,1-7H3/b14-8+.
What are the key properties of diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate?
diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate has a molecular weight of 384.63 g/mol, XLogP of 5.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-but-2-enyl]-2-(4-triethylsilylbutan-2-yl)propanedioate is sourced from PubChem (CID 10691453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).