2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione

C13H9Cl3O4 — CID 168599787

IUPAC2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c(Cl)ccc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C13H9Cl3O4/c1-13(2)19-11(17)7(12(18)20-13)5-6-8(14)3-4-9(15)10(6)16/h3-5H,1-2H3
InChIKeyFCQGINOLARCPRV-UHFFFAOYSA-N
MW335.57 g/mol
LogP3.87
Rot. Bonds1

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

2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168599787) has the molecular formula C13H9Cl3O4 and a molecular weight of 335.57 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID168599787
Molecular FormulaC13H9Cl3O4
Molecular Weight335.57 g/mol
Exact Mass333.96
IUPAC Name2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2c(Cl)ccc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C13H9Cl3O4/c1-13(2)19-11(17)7(12(18)20-13)5-6-8(14)3-4-9(15)10(6)16/h3-5H,1-2H3
InChIKeyFCQGINOLARCPRV-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.57
LogP ≤ 53.87
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': 'halogenated_ring_1', '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-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione (CID 168599787) is 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2c(Cl)ccc(Cl)c2Cl)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is FCQGINOLARCPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3O4/c1-13(2)19-11(17)7(12(18)20-13)5-6-8(14)3-4-9(15)10(6)16/h3-5H,1-2H3.
What are the key properties of 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 335.57 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2,3,6-trichlorophenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).