2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione

C10H11F3O5 — CID 24806886

IUPAC2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)CCC(F)(F)F)C(=O)O1
InChIInChI=1S/C10H11F3O5/c1-9(2)17-7(15)6(8(16)18-9)5(14)3-4-10(11,12)13/h6H,3-4H2,1-2H3
InChIKeyONUDXWNYMVSKGC-UHFFFAOYSA-N
MW268.19 g/mol
LogP1.35
Rot. Bonds3

About 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione (PubChem CID 24806886) has the molecular formula C10H11F3O5 and a molecular weight of 268.19 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione
PubChem CID24806886
Molecular FormulaC10H11F3O5
Molecular Weight268.19 g/mol
Exact Mass268.06
IUPAC Name2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)CCC(F)(F)F)C(=O)O1
InChIInChI=1S/C10H11F3O5/c1-9(2)17-7(15)6(8(16)18-9)5(14)3-4-10(11,12)13/h6H,3-4H2,1-2H3
InChIKeyONUDXWNYMVSKGC-UHFFFAOYSA-N
XLogP1.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
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 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione (CID 24806886) is 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)CCC(F)(F)F)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione?
The InChIKey is ONUDXWNYMVSKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O5/c1-9(2)17-7(15)6(8(16)18-9)5(14)3-4-10(11,12)13/h6H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione has a molecular weight of 268.19 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4,4,4-trifluorobutanoyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 24806886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).