(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide

C62H121NO4 — CID 138227037

About (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide

(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide (PubChem CID 138227037) has the molecular formula C62H121NO4 and a molecular weight of 944.65 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
• PubChem CID: 138227037
• Molecular Formula: C62H121NO4
• Molecular Weight: 944.65 g/mol
• Exact Mass: 943.93
• IUPAC Name: (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H121NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-61(66)63-59(58-64)62(67)60(65)56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,48,50,59-60,62,64-65,67H,3-28,31-47,49,51-58H2,1-2H3,(H,63,66)/b30-29-,50-48+
• InChIKey: OHLIUVOYXSEAOI-ZNUBYNQHSA-N
• XLogP: 19.23
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 57
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.65
LogP ≤ 5	19.23
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-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide?

The IUPAC name of (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide (CID 138227037) is (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide?

The InChIKey is OHLIUVOYXSEAOI-ZNUBYNQHSA-N. The full InChI is InChI=1S/C62H121NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-61(66)63-59(58-64)62(67)60(65)56-54-52-50-48-46-44-42-40-38-36-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,48,50,59-60,62,64-65,67H,3-28,31-47,49,51-58H2,1-2H3,(H,63,66)/b30-29-,50-48+.

What are the key properties of (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide?

(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide has a molecular weight of 944.65 g/mol, XLogP of 19.23, 57 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide is sourced from PubChem (CID 138227037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).