JAUJHCHJPXIISU-UHFFFAOYSA-N

C₂₂H₂₉NO₄ — CID 12992902

About JAUJHCHJPXIISU-UHFFFAOYSA-N

JAUJHCHJPXIISU-UHFFFAOYSA-N (PubChem CID 12992902) has the molecular formula C₂₂H₂₉NO₄ and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: JAUJHCHJPXIISU-UHFFFAOYSA-N
• PubChem CID: 12992902
• Molecular Formula: C₂₂H₂₉NO₄
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.21
• IUPAC Name: 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylic acid
• SMILES: CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C22H29NO4/c1-2-3-4-5-6-7-8-18-9-11-21(12-10-18)27-17-20(24)16-23-14-13-19(15-23)22(25)26/h9-15H,2-8,16-17H2,1H3,(H,25,26)
• InChIKey: JAUJHCHJPXIISU-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	4.74
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 JAUJHCHJPXIISU-UHFFFAOYSA-N?

The IUPAC name of JAUJHCHJPXIISU-UHFFFAOYSA-N (CID 12992902) is 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for JAUJHCHJPXIISU-UHFFFAOYSA-N?

The canonical SMILES for JAUJHCHJPXIISU-UHFFFAOYSA-N is CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)c2)cc1.

What is the InChIKey of JAUJHCHJPXIISU-UHFFFAOYSA-N?

The InChIKey is JAUJHCHJPXIISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-3-4-5-6-7-8-18-9-11-21(12-10-18)27-17-20(24)16-23-14-13-19(15-23)22(25)26/h9-15H,2-8,16-17H2,1H3,(H,25,26).

What are the key properties of JAUJHCHJPXIISU-UHFFFAOYSA-N?

JAUJHCHJPXIISU-UHFFFAOYSA-N has a molecular weight of 371.48 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for JAUJHCHJPXIISU-UHFFFAOYSA-N is sourced from PubChem (CID 12992902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12992902 — identifiers, structure, computed properties (public domain)

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