Ethyl 6-(4-tert-butylphenoxy)hexanoate

C₁₈H₂₈O₃ — CID 59210875

About Ethyl 6-(4-tert-butylphenoxy)hexanoate

Ethyl 6-(4-tert-butylphenoxy)hexanoate (PubChem CID 59210875) has the molecular formula C₁₈H₂₈O₃ and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl 6-(4-tert-butylphenoxy)hexanoate.

Molecular Properties

• Compound Name: Ethyl 6-(4-tert-butylphenoxy)hexanoate
• PubChem CID: 59210875
• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.42 g/mol
• Exact Mass: 292.20
• IUPAC Name: ethyl 6-(4-tert-butylphenoxy)hexanoate
• SMILES: CCOC(=O)CCCCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C18H28O3/c1-5-20-17(19)9-7-6-8-14-21-16-12-10-15(11-13-16)18(2,3)4/h10-13H,5-9,14H2,1-4H3
• InChIKey: PKNOSHMHVGVRHF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.42
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 6-(4-tert-butylphenoxy)hexanoate?

The IUPAC name of Ethyl 6-(4-tert-butylphenoxy)hexanoate (CID 59210875) is ethyl 6-(4-tert-butylphenoxy)hexanoate.

What is the SMILES notation for Ethyl 6-(4-tert-butylphenoxy)hexanoate?

The canonical SMILES for Ethyl 6-(4-tert-butylphenoxy)hexanoate is CCOC(=O)CCCCCOc1ccc(C(C)(C)C)cc1.

What is the InChIKey of Ethyl 6-(4-tert-butylphenoxy)hexanoate?

The InChIKey is PKNOSHMHVGVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-20-17(19)9-7-6-8-14-21-16-12-10-15(11-13-16)18(2,3)4/h10-13H,5-9,14H2,1-4H3.

What are the key properties of Ethyl 6-(4-tert-butylphenoxy)hexanoate?

Ethyl 6-(4-tert-butylphenoxy)hexanoate has a molecular weight of 292.42 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 6-(4-tert-butylphenoxy)hexanoate is sourced from PubChem (CID 59210875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59210875 — identifiers, structure, computed properties (public domain)

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