6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione

C7H7F3O5 — CID 140973456

IUPAC6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione
SMILESCCC1OC(=O)C(=O)OC1(O)C(F)(F)F
InChIInChI=1S/C7H7F3O5/c1-2-3-6(13,7(8,9)10)15-5(12)4(11)14-3/h3,13H,2H2,1H3
InChIKeyNMFQRRRBPQECFW-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.12
Rot. Bonds1

About 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione

6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione (PubChem CID 140973456) has the molecular formula C7H7F3O5 and a molecular weight of 228.12 g/mol. Its IUPAC name is 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione.

Molecular Properties

Compound Name6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione
PubChem CID140973456
Molecular FormulaC7H7F3O5
Molecular Weight228.12 g/mol
Exact Mass228.02
IUPAC Name6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione
SMILESCCC1OC(=O)C(=O)OC1(O)C(F)(F)F
InChIInChI=1S/C7H7F3O5/c1-2-3-6(13,7(8,9)10)15-5(12)4(11)14-3/h3,13H,2H2,1H3
InChIKeyNMFQRRRBPQECFW-UHFFFAOYSA-N
XLogP0.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
The IUPAC name of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione (CID 140973456) is 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione.
What is the SMILES notation for 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
The canonical SMILES for 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione is CCC1OC(=O)C(=O)OC1(O)C(F)(F)F.
What is the InChIKey of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
The InChIKey is NMFQRRRBPQECFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O5/c1-2-3-6(13,7(8,9)10)15-5(12)4(11)14-3/h3,13H,2H2,1H3.
What are the key properties of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione has a molecular weight of 228.12 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione is sourced from PubChem (CID 140973456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).