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

C47H91NO4 — CID 138136207

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

N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide (PubChem CID 138136207) has the molecular formula C47H91NO4 and a molecular weight of 734.25 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide
• PubChem CID: 138136207
• Molecular Formula: C47H91NO4
• Molecular Weight: 734.25 g/mol
• Exact Mass: 733.69
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide
• SMILES: CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(51)48-44(43-49)47(52)45(50)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h12,14,33,35,44-45,47,49-50,52H,3-11,13,15-32,34,36-43H2,1-2H3,(H,48,51)/b14-12+,35-33+
• InChIKey: CLLYAKJFZLYGBD-INNWNMSJSA-N
• XLogP: 13.38
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.25
LogP ≤ 5	13.38
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-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide (CID 138136207) is N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide.

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

The canonical SMILES for N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide is CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is CLLYAKJFZLYGBD-INNWNMSJSA-N. The full InChI is InChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(51)48-44(43-49)47(52)45(50)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h12,14,33,35,44-45,47,49-50,52H,3-11,13,15-32,34,36-43H2,1-2H3,(H,48,51)/b14-12+,35-33+.

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

N-[(8E,12E)-1,3,4-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide has a molecular weight of 734.25 g/mol, XLogP of 13.38, 42 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-trihydroxyoctadeca-8,12-dien-2-yl]nonacosanamide is sourced from PubChem (CID 138136207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).