diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate

C21H36O7Si — CID 102112824

IUPACdiethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(CC=C1CC1)(C/C=C/[Si](OCC)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C21H36O7Si/c1-6-24-19(22)21(20(23)25-7-2,16-14-18-12-13-18)15-11-17-29(26-8-3,27-9-4)28-10-5/h11,14,17H,6-10,12-13,15-16H2,1-5H3/b17-11+
InChIKeyXADDVJMLJICKOC-GZTJUZNOSA-N
MW428.60 g/mol
LogP3.74
Rot. Bonds15

About diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate

diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate (PubChem CID 102112824) has the molecular formula C21H36O7Si and a molecular weight of 428.60 g/mol. Its IUPAC name is diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate
PubChem CID102112824
Molecular FormulaC21H36O7Si
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Namediethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(CC=C1CC1)(C/C=C/[Si](OCC)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C21H36O7Si/c1-6-24-19(22)21(20(23)25-7-2,16-14-18-12-13-18)15-11-17-29(26-8-3,27-9-4)28-10-5/h11,14,17H,6-10,12-13,15-16H2,1-5H3/b17-11+
InChIKeyXADDVJMLJICKOC-GZTJUZNOSA-N
XLogP3.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-cycloheptylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11461883
[(E)-3-triethoxysilylprop-2-enyl] propanoate
CID 101209443
diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 122220904
[(E)-6-triethoxysilylhex-5-enyl] acetate
CID 11324172
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
1-O,1-O-diethyl 4-O-methyl (E)-1-(bromomethyl)but-3-ene-1,1,4-tricarboxylate
CID 10948114
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
CID 162397637
CID 162397637
(E)-3-triethoxysilylprop-2-ene-1-sulfonic acid
CID 101254113

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate (CID 102112824) is diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate is CCOC(=O)C(CC=C1CC1)(C/C=C/[Si](OCC)(OCC)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate?
The InChIKey is XADDVJMLJICKOC-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H36O7Si/c1-6-24-19(22)21(20(23)25-7-2,16-14-18-12-13-18)15-11-17-29(26-8-3,27-9-4)28-10-5/h11,14,17H,6-10,12-13,15-16H2,1-5H3/b17-11+.
What are the key properties of diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate?
diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate has a molecular weight of 428.60 g/mol, XLogP of 3.74, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyclopropylideneethyl)-2-[(E)-3-triethoxysilylprop-2-enyl]propanedioate is sourced from PubChem (CID 102112824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).