4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid

C₁₆H₂₂N₄O₃ — CID 135209195

About 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid

4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid (PubChem CID 135209195) has the molecular formula C₁₆H₂₂N₄O₃ and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
• PubChem CID: 135209195
• Molecular Formula: C₁₆H₂₂N₄O₃
• Molecular Weight: 318.38 g/mol
• Exact Mass: 318.17
• IUPAC Name: 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid
• SMILES: CCCCCOc1ccc(-c2nnn(CCCC(=O)O)n2)cc1
• InChI: InChI=1S/C16H22N4O3/c1-2-3-4-12-23-14-9-7-13(8-10-14)16-17-19-20(18-16)11-5-6-15(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22)
• InChIKey: HHLUZEKVRPPFRT-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.38
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?

The IUPAC name of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid (CID 135209195) is 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid.

What is the SMILES notation for 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?

The canonical SMILES for 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid is CCCCCOc1ccc(-c2nnn(CCCC(=O)O)n2)cc1.

What is the InChIKey of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?

The InChIKey is HHLUZEKVRPPFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-2-3-4-12-23-14-9-7-13(8-10-14)16-17-19-20(18-16)11-5-6-15(21)22/h7-10H,2-6,11-12H2,1H3,(H,21,22).

What are the key properties of 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid?

4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid has a molecular weight of 318.38 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-pentoxyphenyl)tetrazol-2-yl]butanoic acid is sourced from PubChem (CID 135209195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135209195 — identifiers, structure, computed properties (public domain)

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