4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid

C10H10F7NO5 — CID 71317907

IUPAC4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F7NO5/c1-2-23-6(21)4(3-5(19)20)18-7(22)8(11,12)9(13,14)10(15,16)17/h4H,2-3H2,1H3,(H,18,22)(H,19,20)
InChIKeyGAHLLWWTAWUXEK-UHFFFAOYSA-N
MW357.18 g/mol
LogP1.34
Rot. Bonds7

About 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid

4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid (PubChem CID 71317907) has the molecular formula C10H10F7NO5 and a molecular weight of 357.18 g/mol. Its IUPAC name is 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid
PubChem CID71317907
Molecular FormulaC10H10F7NO5
Molecular Weight357.18 g/mol
Exact Mass357.04
IUPAC Name4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid
SMILESCCOC(=O)C(CC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F7NO5/c1-2-23-6(21)4(3-5(19)20)18-7(22)8(11,12)9(13,14)10(15,16)17/h4H,2-3H2,1H3,(H,18,22)(H,19,20)
InChIKeyGAHLLWWTAWUXEK-UHFFFAOYSA-N
XLogP1.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 51.34
H-Bond Donors ≤ 52
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 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid (CID 71317907) is 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid is CCOC(=O)C(CC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid?
The InChIKey is GAHLLWWTAWUXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F7NO5/c1-2-23-6(21)4(3-5(19)20)18-7(22)8(11,12)9(13,14)10(15,16)17/h4H,2-3H2,1H3,(H,18,22)(H,19,20).
What are the key properties of 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid?
4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid has a molecular weight of 357.18 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 71317907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).