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

C8H8F2O5 — CID 54708038

IUPAC5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)C(F)F)C(=O)O1
InChIInChI=1S/C8H8F2O5/c1-8(2)14-6(12)3(7(13)15-8)4(11)5(9)10/h5,11H,1-2H3
InChIKeyMTFOAEZLSXINPK-UHFFFAOYSA-N
MW222.14 g/mol
LogP0.90
Rot. Bonds1

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

5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54708038) has the molecular formula C8H8F2O5 and a molecular weight of 222.14 g/mol. Its IUPAC name is 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54708038
Molecular FormulaC8H8F2O5
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)C(F)F)C(=O)O1
InChIInChI=1S/C8H8F2O5/c1-8(2)14-6(12)3(7(13)15-8)4(11)5(9)10/h5,11H,1-2H3
InChIKeyMTFOAEZLSXINPK-UHFFFAOYSA-N
XLogP0.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 50.90
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 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54708038) is 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(O)C(F)F)C(=O)O1.
What is the InChIKey of 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MTFOAEZLSXINPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O5/c1-8(2)14-6(12)3(7(13)15-8)4(11)5(9)10/h5,11H,1-2H3.
What are the key properties of 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 222.14 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-1-hydroxyethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54708038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).