N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide

C49H93NO4 — CID 138282243

About N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide

N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide (PubChem CID 138282243) has the molecular formula C49H93NO4 and a molecular weight of 760.29 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide
• PubChem CID: 138282243
• Molecular Formula: C49H93NO4
• Molecular Weight: 760.29 g/mol
• Exact Mass: 759.71
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-48(53)47(45-51)50-49(54)44-46(52)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h27-28,33,35,41,43,46-48,51-53H,3-26,29-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b28-27+,35-33+,43-41+
• InChIKey: VPUWRWLWPYPZIK-ONOCVTIISA-N
• XLogP: 13.94
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.29
LogP ≤ 5	13.94
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 N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide (CID 138282243) is N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide is CCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

The InChIKey is VPUWRWLWPYPZIK-ONOCVTIISA-N. The full InChI is InChI=1S/C49H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-48(53)47(45-51)50-49(54)44-46(52)42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h27-28,33,35,41,43,46-48,51-53H,3-26,29-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b28-27+,35-33+,43-41+.

What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide?

N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide has a molecular weight of 760.29 g/mol, XLogP of 13.94, 43 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxytriaconta-4,8,12-trien-2-yl]-3-hydroxynonadecanamide is sourced from PubChem (CID 138282243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).