5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid

C7H8F2O3 — CID 141434971

IUPAC5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid
SMILESCC1(C(=O)O)OCC=CC1(F)F
InChIInChI=1S/C7H8F2O3/c1-6(5(10)11)7(8,9)3-2-4-12-6/h2-3H,4H2,1H3,(H,10,11)
InChIKeyXOERXCJUKNIQIZ-UHFFFAOYSA-N
MW178.13 g/mol
LogP1.05
Rot. Bonds1

About 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid

5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid (PubChem CID 141434971) has the molecular formula C7H8F2O3 and a molecular weight of 178.13 g/mol. Its IUPAC name is 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid
PubChem CID141434971
Molecular FormulaC7H8F2O3
Molecular Weight178.13 g/mol
Exact Mass178.04
IUPAC Name5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid
SMILESCC1(C(=O)O)OCC=CC1(F)F
InChIInChI=1S/C7H8F2O3/c1-6(5(10)11)7(8,9)3-2-4-12-6/h2-3H,4H2,1H3,(H,10,11)
InChIKeyXOERXCJUKNIQIZ-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid?
The IUPAC name of 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid (CID 141434971) is 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid?
The canonical SMILES for 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid is CC1(C(=O)O)OCC=CC1(F)F.
What is the InChIKey of 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid?
The InChIKey is XOERXCJUKNIQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O3/c1-6(5(10)11)7(8,9)3-2-4-12-6/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid?
5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid has a molecular weight of 178.13 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-6-methyl-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 141434971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).