N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide

C53H103NO4 — CID 138136886

About N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide

N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide (PubChem CID 138136886) has the molecular formula C53H103NO4 and a molecular weight of 818.41 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide
• PubChem CID: 138136886
• Molecular Formula: C53H103NO4
• Molecular Weight: 818.41 g/mol
• Exact Mass: 817.79
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-52(57)53(58)54-50(49-55)51(56)47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h37,39,45,47,50-52,55-57H,3-36,38,40-44,46,48-49H2,1-2H3,(H,54,58)/b39-37+,47-45+
• InChIKey: CNNPLUFESKJNAL-FRSDIJPNSA-N
• XLogP: 15.72
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.41
LogP ≤ 5	15.72
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)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide (CID 138136886) is N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide is CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is CNNPLUFESKJNAL-FRSDIJPNSA-N. The full InChI is InChI=1S/C53H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-52(57)53(58)54-50(49-55)51(56)47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h37,39,45,47,50-52,55-57H,3-36,38,40-44,46,48-49H2,1-2H3,(H,54,58)/b39-37+,47-45+.

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

N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide has a molecular weight of 818.41 g/mol, XLogP of 15.72, 48 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxynonacosanamide is sourced from PubChem (CID 138136886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).