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

C49H93NO4 — CID 138157997

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

N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide (PubChem CID 138157997) has the molecular formula C49H93NO4 and a molecular weight of 760.29 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide
• PubChem CID: 138157997
• Molecular Formula: C49H93NO4
• Molecular Weight: 760.29 g/mol
• Exact Mass: 759.71
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide
• SMILES: CCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h16,18,33,35,41,43,46-48,51-53H,3-15,17,19-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b18-16+,35-33+,43-41+
• InChIKey: GAUIGIFSIKOHRR-QKNGILGHSA-N
• XLogP: 13.94
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.29
LogP ≤ 5	13.94
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]-3-hydroxynonacosanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide (CID 138157997) is N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide.

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

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

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

The InChIKey is GAUIGIFSIKOHRR-QKNGILGHSA-N. The full InChI is InChI=1S/C49H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-31-28-18-16-14-12-10-8-6-4-2/h16,18,33,35,41,43,46-48,51-53H,3-15,17,19-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b18-16+,35-33+,43-41+.

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

N-[(4E,8E,12E)-1,3-dihydroxyicosa-4,8,12-trien-2-yl]-3-hydroxynonacosanamide has a molecular weight of 760.29 g/mol, XLogP of 13.94, 43 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]-3-hydroxynonacosanamide is sourced from PubChem (CID 138157997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).