diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate

C20H34F2O4Si — CID 102055410

IUPACdiethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C(C)[Si](CC)(CC)CC)C(C(F)F)C1
InChIInChI=1S/C20H34F2O4Si/c1-7-25-18(23)20(19(24)26-8-2)12-15(16(13-20)17(21)22)14(6)27(9-3,10-4)11-5/h12,14,16-17H,7-11,13H2,1-6H3
InChIKeyGCDDBXRAFOTBLX-UHFFFAOYSA-N
MW404.57 g/mol
LogP5.21
Rot. Bonds10

About diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate

diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 102055410) has the molecular formula C20H34F2O4Si and a molecular weight of 404.57 g/mol. Its IUPAC name is diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate
PubChem CID102055410
Molecular FormulaC20H34F2O4Si
Molecular Weight404.57 g/mol
Exact Mass404.22
IUPAC Namediethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C(C)[Si](CC)(CC)CC)C(C(F)F)C1
InChIInChI=1S/C20H34F2O4Si/c1-7-25-18(23)20(19(24)26-8-2)12-15(16(13-20)17(21)22)14(6)27(9-3,10-4)11-5/h12,14,16-17H,7-11,13H2,1-6H3
InChIKeyGCDDBXRAFOTBLX-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate (CID 102055410) is diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C(C(C)[Si](CC)(CC)CC)C(C(F)F)C1.
What is the InChIKey of diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is GCDDBXRAFOTBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O4Si/c1-7-25-18(23)20(19(24)26-8-2)12-15(16(13-20)17(21)22)14(6)27(9-3,10-4)11-5/h12,14,16-17H,7-11,13H2,1-6H3.
What are the key properties of diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate?
diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 404.57 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(difluoromethyl)-3-(1-triethylsilylethyl)cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 102055410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).