diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate

C22H36O5Si — CID 11463961

IUPACdiethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate
SMILESCCOC(=O)C(CC#CCO[Si](C)(C)C(C)(C)C)(CC=C1CC1)C(=O)OCC
InChIInChI=1S/C22H36O5Si/c1-8-25-19(23)22(20(24)26-9-2,16-14-18-12-13-18)15-10-11-17-27-28(6,7)21(3,4)5/h14H,8-9,12-13,15-17H2,1-7H3
InChIKeyHBASQHJBTUUYGX-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.62
Rot. Bonds9

About diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate

diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate (PubChem CID 11463961) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate
PubChem CID11463961
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Namediethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate
SMILESCCOC(=O)C(CC#CCO[Si](C)(C)C(C)(C)C)(CC=C1CC1)C(=O)OCC
InChIInChI=1S/C22H36O5Si/c1-8-25-19(23)22(20(24)26-9-2,16-14-18-12-13-18)15-10-11-17-27-28(6,7)21(3,4)5/h14H,8-9,12-13,15-17H2,1-7H3
InChIKeyHBASQHJBTUUYGX-UHFFFAOYSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.62
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate
CID 11243850
ethyl (2Z)-1-acetyl-2-[4-[tert-butyl(dimethyl)silyl]oxybutylidene]cyclopropane-1-carboxylate
CID 11739331
Tetraethyl 12-trimethylsilyldodec-1-en-6,11-diyne-3,3,8,8-tetracarboxylate
CID 12128831
Diethyl 2-prop-2-enyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 13866733
dimethyl 2-[(E)-but-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 14911451
Diethyl 2-but-2-ynyl-2-(2-cyclopropylideneethyl)propanedioate
CID 14927034
diethyl 2-[(E)-4-cyclopropylbut-3-en-2-yl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 24808269
Diethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate
CID 101259779
Dimethyl 2-(3-methylbut-2-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 101546112
diethyl 2-[(E)-3-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 101853918
dimethyl 2-[(E)-3-cyclopropylbut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 102121842
diethyl 2-[(2Z)-3-iodohepta-2,6-dienyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 134887251

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate?
The IUPAC name of diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate (CID 11463961) is diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate.
What is the SMILES notation for diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate?
The canonical SMILES for diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate is CCOC(=O)C(CC#CCO[Si](C)(C)C(C)(C)C)(CC=C1CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate?
The InChIKey is HBASQHJBTUUYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-8-25-19(23)22(20(24)26-9-2,16-14-18-12-13-18)15-10-11-17-27-28(6,7)21(3,4)5/h14H,8-9,12-13,15-17H2,1-7H3.
What are the key properties of diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate?
diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate has a molecular weight of 408.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-(2-cyclopropylideneethyl)propanedioate is sourced from PubChem (CID 11463961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).