Exiproben

C₁₆H₂₄O₅ — CID 18995

About Exiproben

Exiproben (PubChem CID 18995) has the molecular formula C₁₆H₂₄O₅ and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid.

Molecular Properties

• Compound Name: Exiproben
• PubChem CID: 18995
• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16
• IUPAC Name: 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
• SMILES: CCCCCCOCC(O)COc1ccccc1C(=O)O
• InChI: InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19)
• InChIKey: YTPJKQPMTSNTGI-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.36
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Exiproben?

The IUPAC name of Exiproben (CID 18995) is 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid.

What is the SMILES notation for Exiproben?

The canonical SMILES for Exiproben is CCCCCCOCC(O)COc1ccccc1C(=O)O.

What is the InChIKey of Exiproben?

The InChIKey is YTPJKQPMTSNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19).

What are the key properties of Exiproben?

Exiproben has a molecular weight of 296.36 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Exiproben is sourced from PubChem (CID 18995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18995 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3743 — approved-drug record (CC BY-SA 4.0)

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