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

C50H97NO4 — CID 138152749

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

N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide (PubChem CID 138152749) has the molecular formula C50H97NO4 and a molecular weight of 776.33 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide
• PubChem CID: 138152749
• Molecular Formula: C50H97NO4
• Molecular Weight: 776.33 g/mol
• Exact Mass: 775.74
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide
• SMILES: CCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(54)51-47(46-52)50(55)48(53)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h16,18,36,38,47-48,50,52-53,55H,3-15,17,19-35,37,39-46H2,1-2H3,(H,51,54)/b18-16+,38-36+
• InChIKey: FKGQAIKYLODVBA-FRGGTALLSA-N
• XLogP: 14.55
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 45
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.33
LogP ≤ 5	14.55
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-trihydroxyicosa-8,12-dien-2-yl]triacontanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide (CID 138152749) is N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide.

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

The canonical SMILES for N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide is CCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is FKGQAIKYLODVBA-FRGGTALLSA-N. The full InChI is InChI=1S/C50H97NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(54)51-47(46-52)50(55)48(53)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2/h16,18,36,38,47-48,50,52-53,55H,3-15,17,19-35,37,39-46H2,1-2H3,(H,51,54)/b18-16+,38-36+.

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

N-[(8E,12E)-1,3,4-trihydroxyicosa-8,12-dien-2-yl]triacontanamide has a molecular weight of 776.33 g/mol, XLogP of 14.55, 45 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-trihydroxyicosa-8,12-dien-2-yl]triacontanamide is sourced from PubChem (CID 138152749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).