5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione

C6H7FO4 — CID 10997358

IUPAC5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(F)C(=O)O1
InChIInChI=1S/C6H7FO4/c1-6(2)10-4(8)3(7)5(9)11-6/h3H,1-2H3
InChIKeyXLNMSDVPHBAUKN-UHFFFAOYSA-N
MW162.12 g/mol
LogP0.16
Rot. Bonds

About 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione

5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10997358) has the molecular formula C6H7FO4 and a molecular weight of 162.12 g/mol. Its IUPAC name is 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10997358
Molecular FormulaC6H7FO4
Molecular Weight162.12 g/mol
Exact Mass162.03
IUPAC Name5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(F)C(=O)O1
InChIInChI=1S/C6H7FO4/c1-6(2)10-4(8)3(7)5(9)11-6/h3H,1-2H3
InChIKeyXLNMSDVPHBAUKN-UHFFFAOYSA-N
XLogP0.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10997358) is 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(F)C(=O)O1.
What is the InChIKey of 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XLNMSDVPHBAUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FO4/c1-6(2)10-4(8)3(7)5(9)11-6/h3H,1-2H3.
What are the key properties of 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 162.12 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10997358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).