N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide

C36H67NO4 — CID 138268708

About N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide

N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide (PubChem CID 138268708) has the molecular formula C36H67NO4 and a molecular weight of 577.94 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide
• PubChem CID: 138268708
• Molecular Formula: C36H67NO4
• Molecular Weight: 577.94 g/mol
• Exact Mass: 577.51
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide
• SMILES: CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C36H67NO4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(39)33(32-38)37-36(41)35(40)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h15,17,21-22,28,30,33-35,38-40H,3-14,16,18-20,23-27,29,31-32H2,1-2H3,(H,37,41)/b17-15+,22-21+,30-28+
• InChIKey: UAAGOLWSUMMIJC-NIUJMDDZSA-N
• XLogP: 8.87
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.94
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide (CID 138268708) is N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide?

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide is CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide?

The InChIKey is UAAGOLWSUMMIJC-NIUJMDDZSA-N. The full InChI is InChI=1S/C36H67NO4/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-34(39)33(32-38)37-36(41)35(40)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h15,17,21-22,28,30,33-35,38-40H,3-14,16,18-20,23-27,29,31-32H2,1-2H3,(H,37,41)/b17-15+,22-21+,30-28+.

What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide?

N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide has a molecular weight of 577.94 g/mol, XLogP of 8.87, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-2-hydroxyhexadecanamide is sourced from PubChem (CID 138268708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).