[3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C15H13F14NO5 — CID 91747295

IUPAC[3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCOC(=O)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F14NO5/c1-2-3-4-34-7(31)6(30-8(32)10(16,17)12(20,21)14(24,25)26)5-35-9(33)11(18,19)13(22,23)15(27,28)29/h6H,2-5H2,1H3,(H,30,32)
InChIKeyKXMDABHLLXWDMA-UHFFFAOYSA-N
MW553.24 g/mol
LogP4.02
Rot. Bonds11

About [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91747295) has the molecular formula C15H13F14NO5 and a molecular weight of 553.24 g/mol. Its IUPAC name is [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91747295
Molecular FormulaC15H13F14NO5
Molecular Weight553.24 g/mol
Exact Mass553.06
IUPAC Name[3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCOC(=O)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F14NO5/c1-2-3-4-34-7(31)6(30-8(32)10(16,17)12(20,21)14(24,25)26)5-35-9(33)11(18,19)13(22,23)15(27,28)29/h6H,2-5H2,1H3,(H,30,32)
InChIKeyKXMDABHLLXWDMA-UHFFFAOYSA-N
XLogP4.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91747295) is [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCOC(=O)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KXMDABHLLXWDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F14NO5/c1-2-3-4-34-7(31)6(30-8(32)10(16,17)12(20,21)14(24,25)26)5-35-9(33)11(18,19)13(22,23)15(27,28)29/h6H,2-5H2,1H3,(H,30,32).
What are the key properties of [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 553.24 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-oxopropyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91747295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).