4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid

C12H8F6O11 — CID 137480317

IUPAC4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
SMILESO=C(O)CC(OC(=O)C(F)(F)F)C(=O)OC(=O)C(CC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C12H8F6O11/c13-11(14,15)9(25)27-3(1-5(19)20)7(23)29-8(24)4(2-6(21)22)28-10(26)12(16,17)18/h3-4H,1-2H2,(H,19,20)(H,21,22)
InChIKeyCXHJYFYKWOMNEU-UHFFFAOYSA-N
MW442.17 g/mol
LogP-0.05
Rot. Bonds8

About 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid

4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid (PubChem CID 137480317) has the molecular formula C12H8F6O11 and a molecular weight of 442.17 g/mol. Its IUPAC name is 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid.

Molecular Properties

Compound Name4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
PubChem CID137480317
Molecular FormulaC12H8F6O11
Molecular Weight442.17 g/mol
Exact Mass442.00
IUPAC Name4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
SMILESO=C(O)CC(OC(=O)C(F)(F)F)C(=O)OC(=O)C(CC(=O)O)OC(=O)C(F)(F)F
InChIInChI=1S/C12H8F6O11/c13-11(14,15)9(25)27-3(1-5(19)20)7(23)29-8(24)4(2-6(21)22)28-10(26)12(16,17)18/h3-4H,1-2H2,(H,19,20)(H,21,22)
InChIKeyCXHJYFYKWOMNEU-UHFFFAOYSA-N
XLogP-0.05
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The IUPAC name of 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid (CID 137480317) is 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid.
What is the SMILES notation for 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The canonical SMILES for 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid is O=C(O)CC(OC(=O)C(F)(F)F)C(=O)OC(=O)C(CC(=O)O)OC(=O)C(F)(F)F.
What is the InChIKey of 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The InChIKey is CXHJYFYKWOMNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O11/c13-11(14,15)9(25)27-3(1-5(19)20)7(23)29-8(24)4(2-6(21)22)28-10(26)12(16,17)18/h3-4H,1-2H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid has a molecular weight of 442.17 g/mol, XLogP of -0.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-2-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoic acid is sourced from PubChem (CID 137480317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).