(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide

C61H119NO3 — CID 138121184

About (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide

(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide (PubChem CID 138121184) has the molecular formula C61H119NO3 and a molecular weight of 914.63 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide
• PubChem CID: 138121184
• Molecular Formula: C61H119NO3
• Molecular Weight: 914.63 g/mol
• Exact Mass: 913.92
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H119NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-61(65)62-59(58-63)60(64)56-54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,54,56,59-60,63-64H,3-27,30-53,55,57-58H2,1-2H3,(H,62,65)/b29-28-,56-54+
• InChIKey: AQVIAYYYUWQKRV-NTVZWVPMSA-N
• XLogP: 19.87
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 56
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.63
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide (CID 138121184) is (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide?

The InChIKey is AQVIAYYYUWQKRV-NTVZWVPMSA-N. The full InChI is InChI=1S/C61H119NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-61(65)62-59(58-63)60(64)56-54-52-50-48-46-44-42-40-38-36-34-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,54,56,59-60,63-64H,3-27,30-53,55,57-58H2,1-2H3,(H,62,65)/b29-28-,56-54+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide?

(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide has a molecular weight of 914.63 g/mol, XLogP of 19.87, 56 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide is sourced from PubChem (CID 138121184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).