2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane

C₁₆H₂₄O — CID 83922415

About 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane

2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane (PubChem CID 83922415) has the molecular formula C₁₆H₂₄O and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
• PubChem CID: 83922415
• Molecular Formula: C₁₆H₂₄O
• Molecular Weight: 232.37 g/mol
• Exact Mass: 232.18
• IUPAC Name: 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
• SMILES: CCC(CC1OC1CC)c1cc(C)cc(C)c1
• InChI: InChI=1S/C16H24O/c1-5-13(10-16-15(6-2)17-16)14-8-11(3)7-12(4)9-14/h7-9,13,15-16H,5-6,10H2,1-4H3
• InChIKey: LQHAIABSZDAVCX-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	232.37
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?

The IUPAC name of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane (CID 83922415) is 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane.

What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?

The canonical SMILES for 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1cc(C)cc(C)c1.

What is the InChIKey of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?

The InChIKey is LQHAIABSZDAVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-5-13(10-16-15(6-2)17-16)14-8-11(3)7-12(4)9-14/h7-9,13,15-16H,5-6,10H2,1-4H3.

What are the key properties of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?

2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane has a molecular weight of 232.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83922415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 83922415 — identifiers, structure, computed properties (public domain)

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