4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid

C17H21F7O4 — CID 59002507

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C1C2CCC(C2)C1C
InChIInChI=1S/C17H21F7O4/c1-7-9-3-4-10(5-9)11(7)12(8(2)13(25)26)14(27)28-6-15(18,19)16(20,21)17(22,23)24/h7-12H,3-6H2,1-2H3,(H,25,26)
InChIKeyKORPUQOMFXZHLN-UHFFFAOYSA-N
MW422.34 g/mol
LogP4.38
Rot. Bonds7

About 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid

4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid (PubChem CID 59002507) has the molecular formula C17H21F7O4 and a molecular weight of 422.34 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid
PubChem CID59002507
Molecular FormulaC17H21F7O4
Molecular Weight422.34 g/mol
Exact Mass422.13
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C1C2CCC(C2)C1C
InChIInChI=1S/C17H21F7O4/c1-7-9-3-4-10(5-9)11(7)12(8(2)13(25)26)14(27)28-6-15(18,19)16(20,21)17(22,23)24/h7-12H,3-6H2,1-2H3,(H,25,26)
InChIKeyKORPUQOMFXZHLN-UHFFFAOYSA-N
XLogP4.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.38
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 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid (CID 59002507) is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid is CC(C(=O)O)C(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C1C2CCC(C2)C1C.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid?
The InChIKey is KORPUQOMFXZHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F7O4/c1-7-9-3-4-10(5-9)11(7)12(8(2)13(25)26)14(27)28-6-15(18,19)16(20,21)17(22,23)24/h7-12H,3-6H2,1-2H3,(H,25,26).
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid?
4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid has a molecular weight of 422.34 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid is sourced from PubChem (CID 59002507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).