2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid

C12H14F2O6 — CID 167031680

IUPAC2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid
SMILESO=C1OC2C3CC1C(C3)C2OCCOC(F)(F)C(=O)O
InChIInChI=1S/C12H14F2O6/c13-12(14,11(16)17)19-2-1-18-9-6-3-5-4-7(6)10(15)20-8(5)9/h5-9H,1-4H2,(H,16,17)
InChIKeyBJAQZPCEQFTZDS-UHFFFAOYSA-N
MW292.23 g/mol
LogP0.65
Rot. Bonds6

About 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid

2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid (PubChem CID 167031680) has the molecular formula C12H14F2O6 and a molecular weight of 292.23 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid
PubChem CID167031680
Molecular FormulaC12H14F2O6
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid
SMILESO=C1OC2C3CC1C(C3)C2OCCOC(F)(F)C(=O)O
InChIInChI=1S/C12H14F2O6/c13-12(14,11(16)17)19-2-1-18-9-6-3-5-4-7(6)10(15)20-8(5)9/h5-9H,1-4H2,(H,16,17)
InChIKeyBJAQZPCEQFTZDS-UHFFFAOYSA-N
XLogP0.65
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid?
The IUPAC name of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid (CID 167031680) is 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid is O=C1OC2C3CC1C(C3)C2OCCOC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid?
The InChIKey is BJAQZPCEQFTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O6/c13-12(14,11(16)17)19-2-1-18-9-6-3-5-4-7(6)10(15)20-8(5)9/h5-9H,1-4H2,(H,16,17).
What are the key properties of 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid?
2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid has a molecular weight of 292.23 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl)oxy]ethoxy]acetic acid is sourced from PubChem (CID 167031680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).