diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate

C22H40F2O4Si2 — CID 102055418

IUPACdiethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C([Si](C)(C)C)[Si](CC)(CC)CC)C(C(F)F)C1
InChIInChI=1S/C22H40F2O4Si2/c1-9-27-20(25)22(21(26)28-10-2)14-16(18(23)24)17(15-22)19(29(6,7)8)30(11-3,12-4)13-5/h15-16,18-19H,9-14H2,1-8H3
InChIKeyZWUOHAPHWNWNPA-UHFFFAOYSA-N
MW462.73 g/mol
LogP6.07
Rot. Bonds11

About diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate

diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate (PubChem CID 102055418) has the molecular formula C22H40F2O4Si2 and a molecular weight of 462.73 g/mol. Its IUPAC name is diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate
PubChem CID102055418
Molecular FormulaC22H40F2O4Si2
Molecular Weight462.73 g/mol
Exact Mass462.24
IUPAC Namediethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=C(C([Si](C)(C)C)[Si](CC)(CC)CC)C(C(F)F)C1
InChIInChI=1S/C22H40F2O4Si2/c1-9-27-20(25)22(21(26)28-10-2)14-16(18(23)24)17(15-22)19(29(6,7)8)30(11-3,12-4)13-5/h15-16,18-19H,9-14H2,1-8H3
InChIKeyZWUOHAPHWNWNPA-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 56.07
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-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate (CID 102055418) is diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=C(C([Si](C)(C)C)[Si](CC)(CC)CC)C(C(F)F)C1.
What is the InChIKey of diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is ZWUOHAPHWNWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F2O4Si2/c1-9-27-20(25)22(21(26)28-10-2)14-16(18(23)24)17(15-22)19(29(6,7)8)30(11-3,12-4)13-5/h15-16,18-19H,9-14H2,1-8H3.
What are the key properties of diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate?
diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 462.73 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(difluoromethyl)-3-[triethylsilyl(trimethylsilyl)methyl]cyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 102055418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).