4-methyl-3-(octadecanoylamino)benzoic acid

C₂₆H₄₃NO₃ — CID 12800027

About 4-methyl-3-(octadecanoylamino)benzoic acid

4-methyl-3-(octadecanoylamino)benzoic acid (PubChem CID 12800027) has the molecular formula C₂₆H₄₃NO₃ and a molecular weight of 417.63 g/mol. Its IUPAC name is 4-methyl-3-(octadecanoylamino)benzoic acid.

Molecular Properties

• Compound Name: 4-methyl-3-(octadecanoylamino)benzoic acid
• PubChem CID: 12800027
• Molecular Formula: C₂₆H₄₃NO₃
• Molecular Weight: 417.63 g/mol
• Exact Mass: 417.32
• IUPAC Name: 4-methyl-3-(octadecanoylamino)benzoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)O)ccc1C
• InChI: InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)27-24-21-23(26(29)30)20-19-22(24)2/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: SRJFNRCYJYMIGG-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.63
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(octadecanoylamino)benzoic acid?

The IUPAC name of 4-methyl-3-(octadecanoylamino)benzoic acid (CID 12800027) is 4-methyl-3-(octadecanoylamino)benzoic acid.

What is the SMILES notation for 4-methyl-3-(octadecanoylamino)benzoic acid?

The canonical SMILES for 4-methyl-3-(octadecanoylamino)benzoic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1cc(C(=O)O)ccc1C.

What is the InChIKey of 4-methyl-3-(octadecanoylamino)benzoic acid?

The InChIKey is SRJFNRCYJYMIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)27-24-21-23(26(29)30)20-19-22(24)2/h19-21H,3-18H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of 4-methyl-3-(octadecanoylamino)benzoic acid?

4-methyl-3-(octadecanoylamino)benzoic acid has a molecular weight of 417.63 g/mol, XLogP of 7.89, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(octadecanoylamino)benzoic acid is sourced from PubChem (CID 12800027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12800027 — identifiers, structure, computed properties (public domain)

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