diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate

C18H17F13O5 — CID 101261242

IUPACdiethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H17F13O5/c1-3-35-10(33)12(11(34)36-4-2)5-8(9(32)7-12)6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h8H,3-7H2,1-2H3
InChIKeyRULZRYNUUXTIQM-UHFFFAOYSA-N
MW560.30 g/mol
LogP5.21
Rot. Bonds10

About diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate

diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate (PubChem CID 101261242) has the molecular formula C18H17F13O5 and a molecular weight of 560.30 g/mol. Its IUPAC name is diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate
PubChem CID101261242
Molecular FormulaC18H17F13O5
Molecular Weight560.30 g/mol
Exact Mass560.09
IUPAC Namediethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C18H17F13O5/c1-3-35-10(33)12(11(34)36-4-2)5-8(9(32)7-12)6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h8H,3-7H2,1-2H3
InChIKeyRULZRYNUUXTIQM-UHFFFAOYSA-N
XLogP5.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate (CID 101261242) is diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is RULZRYNUUXTIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F13O5/c1-3-35-10(33)12(11(34)36-4-2)5-8(9(32)7-12)6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h8H,3-7H2,1-2H3.
What are the key properties of diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 560.30 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101261242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).