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

C57H109NO4 — CID 138217800

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

N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide (PubChem CID 138217800) has the molecular formula C57H109NO4 and a molecular weight of 872.50 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide
• PubChem CID: 138217800
• Molecular Formula: C57H109NO4
• Molecular Weight: 872.50 g/mol
• Exact Mass: 871.84
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-55(60)54(53-59)58-57(62)56(61)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,49,51,54-56,59-61H,3-32,34,36-40,42,44-48,50,52-53H2,1-2H3,(H,58,62)/b35-33+,43-41+,51-49+
• InChIKey: NELSYAKROPDMAD-QONBRCNHSA-N
• XLogP: 17.06
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 51
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.50
LogP ≤ 5	17.06
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-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide (CID 138217800) is N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide.

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

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

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

The InChIKey is NELSYAKROPDMAD-QONBRCNHSA-N. The full InChI is InChI=1S/C57H109NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-55(60)54(53-59)58-57(62)56(61)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,49,51,54-56,59-61H,3-32,34,36-40,42,44-48,50,52-53H2,1-2H3,(H,58,62)/b35-33+,43-41+,51-49+.

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

N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide has a molecular weight of 872.50 g/mol, XLogP of 17.06, 51 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-dihydroxynonacosa-4,8,12-trien-2-yl]-2-hydroxyoctacosanamide is sourced from PubChem (CID 138217800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).