[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate

C12H16F2O6 — CID 58445666

IUPAC[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CC(F)(F)OC1=O
InChIInChI=1S/C12H16F2O6/c1-4-11(2,3)10(17)18-6-8(15)19-7-5-12(13,14)20-9(7)16/h7H,4-6H2,1-3H3
InChIKeyANXIICQBQWOCCJ-UHFFFAOYSA-N
MW294.25 g/mol
LogP1.42
Rot. Bonds5

About [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate

[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 58445666) has the molecular formula C12H16F2O6 and a molecular weight of 294.25 g/mol. Its IUPAC name is [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID58445666
Molecular FormulaC12H16F2O6
Molecular Weight294.25 g/mol
Exact Mass294.09
IUPAC Name[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CC(F)(F)OC1=O
InChIInChI=1S/C12H16F2O6/c1-4-11(2,3)10(17)18-6-8(15)19-7-5-12(13,14)20-9(7)16/h7H,4-6H2,1-3H3
InChIKeyANXIICQBQWOCCJ-UHFFFAOYSA-N
XLogP1.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate (CID 58445666) is [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1CC(F)(F)OC1=O.
What is the InChIKey of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is ANXIICQBQWOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O6/c1-4-11(2,3)10(17)18-6-8(15)19-7-5-12(13,14)20-9(7)16/h7H,4-6H2,1-3H3.
What are the key properties of [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
[2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 294.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,5-difluoro-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58445666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).