N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide

C51H99NO4 — CID 138161494

About N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide

N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide (PubChem CID 138161494) has the molecular formula C51H99NO4 and a molecular weight of 790.36 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide
• PubChem CID: 138161494
• Molecular Formula: C51H99NO4
• Molecular Weight: 790.36 g/mol
• Exact Mass: 789.76
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide
• SMILES: CCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H99NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(55)52-48(47-53)51(56)49(54)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h14,16,37,39,48-49,51,53-54,56H,3-13,15,17-36,38,40-47H2,1-2H3,(H,52,55)/b16-14+,39-37+
• InChIKey: GLVLCUDHICBVJX-KQNDBHLYSA-N
• XLogP: 14.94
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 46
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.36
LogP ≤ 5	14.94
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-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide (CID 138161494) is N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide.

What is the SMILES notation for N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide?

The canonical SMILES for N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide is CCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide?

The InChIKey is GLVLCUDHICBVJX-KQNDBHLYSA-N. The full InChI is InChI=1S/C51H99NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-50(55)52-48(47-53)51(56)49(54)45-43-41-39-37-35-33-16-14-12-10-8-6-4-2/h14,16,37,39,48-49,51,53-54,56H,3-13,15,17-36,38,40-47H2,1-2H3,(H,52,55)/b16-14+,39-37+.

What are the key properties of N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide?

N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide has a molecular weight of 790.36 g/mol, XLogP of 14.94, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8E,12E)-1,3,4-trihydroxynonadeca-8,12-dien-2-yl]dotriacontanamide is sourced from PubChem (CID 138161494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).