4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione

C₂₃H₂₆O₃ — CID 90718958

About 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione

4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 90718958) has the molecular formula C₂₃H₂₆O₃ and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

• Compound Name: 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione
• PubChem CID: 90718958
• Molecular Formula: C₂₃H₂₆O₃
• Molecular Weight: 350.46 g/mol
• Exact Mass: 350.19
• IUPAC Name: 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1C1C(=O)C(C)(C)OC(C)(C)C1=O
• InChI: InChI=1S/C23H26O3/c1-14-12-17(16-10-8-7-9-11-16)13-15(2)18(14)19-20(24)22(3,4)26-23(5,6)21(19)25/h7-13,19H,1-6H3
• InChIKey: UVGYQCYIBWCRNT-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.46
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione?

The IUPAC name of 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione (CID 90718958) is 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione.

What is the SMILES notation for 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione?

The canonical SMILES for 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione is Cc1cc(-c2ccccc2)cc(C)c1C1C(=O)C(C)(C)OC(C)(C)C1=O.

What is the InChIKey of 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione?

The InChIKey is UVGYQCYIBWCRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-14-12-17(16-10-8-7-9-11-16)13-15(2)18(14)19-20(24)22(3,4)26-23(5,6)21(19)25/h7-13,19H,1-6H3.

What are the key properties of 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione?

4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 350.46 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethyl-4-phenylphenyl)-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 90718958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90718958 — identifiers, structure, computed properties (public domain)

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