diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate

C16H17F13O4 — CID 10346579

IUPACdiethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
SMILESCCOC(=O)CCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H17F13O4/c1-3-32-9(30)6-5-8(10(31)33-4-2)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h8H,3-7H2,1-2H3
InChIKeyZIEZTFSPJGWFSK-UHFFFAOYSA-N
MW520.28 g/mol
LogP5.64
Rot. Bonds12

About diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate

diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate (PubChem CID 10346579) has the molecular formula C16H17F13O4 and a molecular weight of 520.28 g/mol. Its IUPAC name is diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
PubChem CID10346579
Molecular FormulaC16H17F13O4
Molecular Weight520.28 g/mol
Exact Mass520.09
IUPAC Namediethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
SMILESCCOC(=O)CCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H17F13O4/c1-3-32-9(30)6-5-8(10(31)33-4-2)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h8H,3-7H2,1-2H3
InChIKeyZIEZTFSPJGWFSK-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.28
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
The IUPAC name of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate (CID 10346579) is diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate.
What is the SMILES notation for diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
The canonical SMILES for diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate is CCOC(=O)CCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
The InChIKey is ZIEZTFSPJGWFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F13O4/c1-3-32-9(30)6-5-8(10(31)33-4-2)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h8H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate has a molecular weight of 520.28 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate is sourced from PubChem (CID 10346579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).