5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid

C17H20F12O4 — CID 59017708

IUPAC5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C17H20F12O4/c1-5-12(4,9(30)31)6-11(2,3)10(32)33-7-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)8(18)19/h8H,5-7H2,1-4H3,(H,30,31)
InChIKeyOURAJFNEOLXCEK-UHFFFAOYSA-N
MW516.32 g/mol
LogP5.89
Rot. Bonds12

About 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid

5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid (PubChem CID 59017708) has the molecular formula C17H20F12O4 and a molecular weight of 516.32 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid
PubChem CID59017708
Molecular FormulaC17H20F12O4
Molecular Weight516.32 g/mol
Exact Mass516.12
IUPAC Name5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C17H20F12O4/c1-5-12(4,9(30)31)6-11(2,3)10(32)33-7-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)8(18)19/h8H,5-7H2,1-4H3,(H,30,31)
InChIKeyOURAJFNEOLXCEK-UHFFFAOYSA-N
XLogP5.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid (CID 59017708) is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid is CCC(C)(CC(C)(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid?
The InChIKey is OURAJFNEOLXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F12O4/c1-5-12(4,9(30)31)6-11(2,3)10(32)33-7-13(20,21)15(24,25)17(28,29)16(26,27)14(22,23)8(18)19/h8H,5-7H2,1-4H3,(H,30,31).
What are the key properties of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid?
5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid has a molecular weight of 516.32 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-2,4,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 59017708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).