(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide

C62H121NO4 — CID 138271669

About (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide (PubChem CID 138271669) has the molecular formula C62H121NO4 and a molecular weight of 944.65 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide
• PubChem CID: 138271669
• Molecular Formula: C62H121NO4
• Molecular Weight: 944.65 g/mol
• Exact Mass: 943.93
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide
• SMILES: CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H121NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-61(66)62(67)63-59(58-64)60(65)56-54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2/h28-29,54,56,59-61,64-66H,3-27,30-53,55,57-58H2,1-2H3,(H,63,67)/b29-28-,56-54+
• InChIKey: UJCJMKZIGYZVAW-NTVZWVPMSA-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-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide (CID 138271669) is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide?

The InChIKey is UJCJMKZIGYZVAW-NTVZWVPMSA-N. The full InChI is InChI=1S/C62H121NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-61(66)62(67)63-59(58-64)60(65)56-54-52-50-48-46-44-42-40-38-22-20-18-16-14-12-10-8-6-4-2/h28-29,54,56,59-61,64-66H,3-27,30-53,55,57-58H2,1-2H3,(H,63,67)/b29-28-,56-54+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide?

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-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-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide is sourced from PubChem (CID 138271669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).