(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide

C50H97NO3 — CID 138249187

About (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide

(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide (PubChem CID 138249187) has the molecular formula C50H97NO3 and a molecular weight of 760.33 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
• PubChem CID: 138249187
• Molecular Formula: C50H97NO3
• Molecular Weight: 760.33 g/mol
• Exact Mass: 759.75
• IUPAC Name: (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-49(53)48(47-52)51-50(54)46-44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h18,20,43,45,48-49,52-53H,3-17,19,21-42,44,46-47H2,1-2H3,(H,51,54)/b20-18-,45-43+
• InChIKey: QYHIZRWRQRTXBU-ZZTIPDFSSA-N
• XLogP: 15.58
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 45
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.33
LogP ≤ 5	15.58
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-dihydroxytriacont-4-en-2-yl]icos-11-enamide?

The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide (CID 138249187) is (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide.

What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide?

The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide is CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide?

The InChIKey is QYHIZRWRQRTXBU-ZZTIPDFSSA-N. The full InChI is InChI=1S/C50H97NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-45-49(53)48(47-52)51-50(54)46-44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h18,20,43,45,48-49,52-53H,3-17,19,21-42,44,46-47H2,1-2H3,(H,51,54)/b20-18-,45-43+.

What are the key properties of (Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide?

(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide has a molecular weight of 760.33 g/mol, XLogP of 15.58, 45 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-dihydroxytriacont-4-en-2-yl]icos-11-enamide is sourced from PubChem (CID 138249187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).