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

C15H16F12O4 — CID 59017700

IUPAC5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid
SMILESCCC(CC(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/C15H16F12O4/c1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h6-7,10H,3-5H2,1-2H3,(H,28,29)
InChIKeyISUJWVADBOQGSM-UHFFFAOYSA-N
MW488.27 g/mol
LogP5.11
Rot. Bonds12

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

5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid (PubChem CID 59017700) has the molecular formula C15H16F12O4 and a molecular weight of 488.27 g/mol. Its IUPAC name is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid
PubChem CID59017700
Molecular FormulaC15H16F12O4
Molecular Weight488.27 g/mol
Exact Mass488.09
IUPAC Name5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid
SMILESCCC(CC(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/C15H16F12O4/c1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h6-7,10H,3-5H2,1-2H3,(H,28,29)
InChIKeyISUJWVADBOQGSM-UHFFFAOYSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.27
LogP ≤ 55.11
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-4-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid (CID 59017700) is 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-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-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid is CCC(CC(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-4-methyl-5-oxopentanoic acid?
The InChIKey is ISUJWVADBOQGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F12O4/c1-3-7(8(28)29)4-6(2)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h6-7,10H,3-5H2,1-2H3,(H,28,29).
What are the key properties of 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid?
5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-ethyl-4-methyl-5-oxopentanoic acid has a molecular weight of 488.27 g/mol, XLogP of 5.11, 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-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 59017700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).