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

C15H16O4 — CID 123289031

IUPAC5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1C
InChIInChI=1S/C15H16O4/c1-9-5-6-11(7-10(9)2)8-12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3
InChIKeyGRZPPCRIBPIUMV-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.52
Rot. Bonds1

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

5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 123289031) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID123289031
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1C
InChIInChI=1S/C15H16O4/c1-9-5-6-11(7-10(9)2)8-12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3
InChIKeyGRZPPCRIBPIUMV-UHFFFAOYSA-N
XLogP2.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.52
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 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 123289031) is 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GRZPPCRIBPIUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-5-6-11(7-10(9)2)8-12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3.
What are the key properties of 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 260.29 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 123289031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).