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

C8H7F3O5 — CID 54690040

IUPAC2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C8H7F3O5/c1-7(2)15-5(13)3(6(14)16-7)4(12)8(9,10)11/h12H,1-2H3
InChIKeyORFUNFJWGXIUIA-UHFFFAOYSA-N
MW240.13 g/mol
LogP1.20
Rot. Bonds

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

2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione (PubChem CID 54690040) has the molecular formula C8H7F3O5 and a molecular weight of 240.13 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione
PubChem CID54690040
Molecular FormulaC8H7F3O5
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)C(F)(F)F)C(=O)O1
InChIInChI=1S/C8H7F3O5/c1-7(2)15-5(13)3(6(14)16-7)4(12)8(9,10)11/h12H,1-2H3
InChIKeyORFUNFJWGXIUIA-UHFFFAOYSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione (CID 54690040) is 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(O)C(F)(F)F)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione?
The InChIKey is ORFUNFJWGXIUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O5/c1-7(2)15-5(13)3(6(14)16-7)4(12)8(9,10)11/h12H,1-2H3.
What are the key properties of 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione has a molecular weight of 240.13 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2,2,2-trifluoro-1-hydroxyethylidene)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54690040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).