3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid

C9H8F6O6 — CID 123581245

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid
SMILESCCC(=O)OC(C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O6/c1-2-3(16)20-4(5(17)18)6(19)21-7(8(10,11)12)9(13,14)15/h4,7H,2H2,1H3,(H,17,18)
InChIKeyWWDGMOSMQWPUFV-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.43
Rot. Bonds5

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid (PubChem CID 123581245) has the molecular formula C9H8F6O6 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid
PubChem CID123581245
Molecular FormulaC9H8F6O6
Molecular Weight326.15 g/mol
Exact Mass326.02
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid
SMILESCCC(=O)OC(C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O6/c1-2-3(16)20-4(5(17)18)6(19)21-7(8(10,11)12)9(13,14)15/h4,7H,2H2,1H3,(H,17,18)
InChIKeyWWDGMOSMQWPUFV-UHFFFAOYSA-N
XLogP1.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid (CID 123581245) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid is CCC(=O)OC(C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid?
The InChIKey is WWDGMOSMQWPUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O6/c1-2-3(16)20-4(5(17)18)6(19)21-7(8(10,11)12)9(13,14)15/h4,7H,2H2,1H3,(H,17,18).
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid has a molecular weight of 326.15 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxo-2-propanoyloxypropanoic acid is sourced from PubChem (CID 123581245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).