OOIC acid

C₂₆H₃₁NO₄ — CID 11690325

About OOIC acid

OOIC acid (PubChem CID 11690325) has the molecular formula C₂₆H₃₁NO₄ and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

Molecular Properties

• Compound Name: OOIC acid
• PubChem CID: 11690325
• Molecular Formula: C₂₆H₃₁NO₄
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
• SMILES: CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
• InChI: InChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)31-19-23(28)18-27-16-15-21-17-22(26(29)30)11-14-25(21)27/h9-17H,2-8,18-19H2,1H3,(H,29,30)
• InChIKey: QGRRJJFZKZREIR-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
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 OOIC acid?

The IUPAC name of OOIC acid (CID 11690325) is 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid.

What is the SMILES notation for OOIC acid?

The canonical SMILES for OOIC acid is CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1.

What is the InChIKey of OOIC acid?

The InChIKey is QGRRJJFZKZREIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)31-19-23(28)18-27-16-15-21-17-22(26(29)30)11-14-25(21)27/h9-17H,2-8,18-19H2,1H3,(H,29,30).

What are the key properties of OOIC acid?

OOIC acid has a molecular weight of 421.54 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for OOIC acid is sourced from PubChem (CID 11690325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11690325 — identifiers, structure, computed properties (public domain)

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