(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide

C54H103NO4 — CID 138223483

About (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide (PubChem CID 138223483) has the molecular formula C54H103NO4 and a molecular weight of 830.42 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide
• PubChem CID: 138223483
• Molecular Formula: C54H103NO4
• Molecular Weight: 830.42 g/mol
• Exact Mass: 829.79
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-53(58)54(59)55-51(50-56)52(57)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,38,40,46,48,51-53,56-58H,3-25,28-37,39,41-45,47,49-50H2,1-2H3,(H,55,59)/b27-26-,40-38+,48-46+
• InChIKey: NWLZPFTYOGFZFI-OHJJJIFCSA-N
• XLogP: 15.89
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.42
LogP ≤ 5	15.89
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 (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide (CID 138223483) is (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide?

The InChIKey is NWLZPFTYOGFZFI-OHJJJIFCSA-N. The full InChI is InChI=1S/C54H103NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-53(58)54(59)55-51(50-56)52(57)48-46-44-42-40-38-36-34-32-30-22-20-18-16-14-12-10-8-6-4-2/h26-27,38,40,46,48,51-53,56-58H,3-25,28-37,39,41-45,47,49-50H2,1-2H3,(H,55,59)/b27-26-,40-38+,48-46+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide has a molecular weight of 830.42 g/mol, XLogP of 15.89, 48 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytriacont-15-enamide is sourced from PubChem (CID 138223483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).