4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid

C11H10F6O7 — CID 164747153

IUPAC4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(OC(=O)COC1CCOC1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F6O7/c12-10(13,14)9(3-6(18)19,11(15,16)17)24-7(20)4-23-5-1-2-22-8(5)21/h5H,1-4H2,(H,18,19)
InChIKeyBIRAEVCIQANNNH-UHFFFAOYSA-N
MW368.18 g/mol
LogP1.20
Rot. Bonds6

About 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid

4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid (PubChem CID 164747153) has the molecular formula C11H10F6O7 and a molecular weight of 368.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid
PubChem CID164747153
Molecular FormulaC11H10F6O7
Molecular Weight368.18 g/mol
Exact Mass368.03
IUPAC Name4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(OC(=O)COC1CCOC1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F6O7/c12-10(13,14)9(3-6(18)19,11(15,16)17)24-7(20)4-23-5-1-2-22-8(5)21/h5H,1-4H2,(H,18,19)
InChIKeyBIRAEVCIQANNNH-UHFFFAOYSA-N
XLogP1.20
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid (CID 164747153) is 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid is O=C(O)CC(OC(=O)COC1CCOC1=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid?
The InChIKey is BIRAEVCIQANNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O7/c12-10(13,14)9(3-6(18)19,11(15,16)17)24-7(20)4-23-5-1-2-22-8(5)21/h5H,1-4H2,(H,18,19).
What are the key properties of 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid?
4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid has a molecular weight of 368.18 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-(2-oxooxolan-3-yl)oxyacetyl]oxy-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 164747153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).