2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione

C7H5F3O4 — CID 139694637

IUPAC2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H5F3O4/c1-3-4(11)13-6(2,7(8,9)10)14-5(3)12/h1H2,2H3
InChIKeyVMDHFHYMBBHORW-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.92
Rot. Bonds

About 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione

2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione (PubChem CID 139694637) has the molecular formula C7H5F3O4 and a molecular weight of 210.11 g/mol. Its IUPAC name is 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione
PubChem CID139694637
Molecular FormulaC7H5F3O4
Molecular Weight210.11 g/mol
Exact Mass210.01
IUPAC Name2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione
SMILESC=C1C(=O)OC(C)(C(F)(F)F)OC1=O
InChIInChI=1S/C7H5F3O4/c1-3-4(11)13-6(2,7(8,9)10)14-5(3)12/h1H2,2H3
InChIKeyVMDHFHYMBBHORW-UHFFFAOYSA-N
XLogP0.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione (CID 139694637) is 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione is C=C1C(=O)OC(C)(C(F)(F)F)OC1=O.
What is the InChIKey of 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione?
The InChIKey is VMDHFHYMBBHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O4/c1-3-4(11)13-6(2,7(8,9)10)14-5(3)12/h1H2,2H3.
What are the key properties of 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione?
2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione has a molecular weight of 210.11 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylidene-2-(trifluoromethyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139694637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).