ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

C11H9F13O2 — CID 11761588

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O2/c1-2-26-5(25)3-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-4H2,1H3
InChIKeyQMPHOSZUUXOKIV-UHFFFAOYSA-N
MW420.17 g/mol
LogP5.07
Rot. Bonds8

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (PubChem CID 11761588) has the molecular formula C11H9F13O2 and a molecular weight of 420.17 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
PubChem CID11761588
Molecular FormulaC11H9F13O2
Molecular Weight420.17 g/mol
Exact Mass420.04
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H9F13O2/c1-2-26-5(25)3-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-4H2,1H3
InChIKeyQMPHOSZUUXOKIV-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate (CID 11761588) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
The InChIKey is QMPHOSZUUXOKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O2/c1-2-26-5(25)3-4-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2-4H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate has a molecular weight of 420.17 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate is sourced from PubChem (CID 11761588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).