(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide

C50H95NO4 — CID 138207829

About (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide (PubChem CID 138207829) has the molecular formula C50H95NO4 and a molecular weight of 774.31 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide
• PubChem CID: 138207829
• Molecular Formula: C50H95NO4
• Molecular Weight: 774.31 g/mol
• Exact Mass: 773.73
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(54)48(46-52)51-50(55)45-47(53)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h18,29,34,36,42,44,47-49,52-54H,3-17,19-28,30-33,35,37-41,43,45-46H2,1-2H3,(H,51,55)/b29-18-,36-34+,44-42+
• InChIKey: LZMGZUQPXAEPAU-MHVRAUASSA-N
• XLogP: 14.33
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.31
LogP ≤ 5	14.33
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-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide (CID 138207829) is (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide is CCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide?

The InChIKey is LZMGZUQPXAEPAU-MHVRAUASSA-N. The full InChI is InChI=1S/C50H95NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-49(54)48(46-52)51-50(55)45-47(53)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h18,29,34,36,42,44,47-49,52-54H,3-17,19-28,30-33,35,37-41,43,45-46H2,1-2H3,(H,51,55)/b29-18-,36-34+,44-42+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide has a molecular weight of 774.31 g/mol, XLogP of 14.33, 44 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-dihydroxytriaconta-4,8-dien-2-yl]-3-hydroxyicos-11-enamide is sourced from PubChem (CID 138207829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).