3-methyl-4-(2-phenylethynyl)oxetan-2-one

C₁₂H₁₀O₂ — CID 102261327

About 3-methyl-4-(2-phenylethynyl)oxetan-2-one

3-methyl-4-(2-phenylethynyl)oxetan-2-one (PubChem CID 102261327) has the molecular formula C₁₂H₁₀O₂ and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-methyl-4-(2-phenylethynyl)oxetan-2-one.

Molecular Properties

• Compound Name: 3-methyl-4-(2-phenylethynyl)oxetan-2-one
• PubChem CID: 102261327
• Molecular Formula: C₁₂H₁₀O₂
• Molecular Weight: 186.21 g/mol
• Exact Mass: 186.07
• IUPAC Name: 3-methyl-4-(2-phenylethynyl)oxetan-2-one
• SMILES: CC1C(=O)OC1C#Cc1ccccc1
• InChI: InChI=1S/C12H10O2/c1-9-11(14-12(9)13)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3
• InChIKey: UVIMOFNSFOEBMA-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.21
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-phenylethynyl)oxetan-2-one?

The IUPAC name of 3-methyl-4-(2-phenylethynyl)oxetan-2-one (CID 102261327) is 3-methyl-4-(2-phenylethynyl)oxetan-2-one.

What is the SMILES notation for 3-methyl-4-(2-phenylethynyl)oxetan-2-one?

The canonical SMILES for 3-methyl-4-(2-phenylethynyl)oxetan-2-one is CC1C(=O)OC1C#Cc1ccccc1.

What is the InChIKey of 3-methyl-4-(2-phenylethynyl)oxetan-2-one?

The InChIKey is UVIMOFNSFOEBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-9-11(14-12(9)13)8-7-10-5-3-2-4-6-10/h2-6,9,11H,1H3.

What are the key properties of 3-methyl-4-(2-phenylethynyl)oxetan-2-one?

3-methyl-4-(2-phenylethynyl)oxetan-2-one has a molecular weight of 186.21 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-(2-phenylethynyl)oxetan-2-one is sourced from PubChem (CID 102261327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102261327 — identifiers, structure, computed properties (public domain)

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