2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione

C11H11F3O5 — CID 123723200

IUPAC2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)C2(C(F)(F)F)CC2)C(=O)O1
InChIInChI=1S/C11H11F3O5/c1-9(2)18-7(16)5(8(17)19-9)6(15)10(3-4-10)11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyWFSHDMGZRHXHQU-UHFFFAOYSA-N
MW280.20 g/mol
LogP1.35
Rot. Bonds2

About 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione (PubChem CID 123723200) has the molecular formula C11H11F3O5 and a molecular weight of 280.20 g/mol. Its IUPAC name is 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
PubChem CID123723200
Molecular FormulaC11H11F3O5
Molecular Weight280.20 g/mol
Exact Mass280.06
IUPAC Name2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(C(=O)C2(C(F)(F)F)CC2)C(=O)O1
InChIInChI=1S/C11H11F3O5/c1-9(2)18-7(16)5(8(17)19-9)6(15)10(3-4-10)11(12,13)14/h5H,3-4H2,1-2H3
InChIKeyWFSHDMGZRHXHQU-UHFFFAOYSA-N
XLogP1.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
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-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione (CID 123723200) is 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(C(=O)C2(C(F)(F)F)CC2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione?
The InChIKey is WFSHDMGZRHXHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5/c1-9(2)18-7(16)5(8(17)19-9)6(15)10(3-4-10)11(12,13)14/h5H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione has a molecular weight of 280.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[1-(trifluoromethyl)cyclopropanecarbonyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 123723200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).