N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide

C58H113NO4 — CID 138279090

About N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide

N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide (PubChem CID 138279090) has the molecular formula C58H113NO4 and a molecular weight of 888.54 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide
• PubChem CID: 138279090
• Molecular Formula: C58H113NO4
• Molecular Weight: 888.54 g/mol
• Exact Mass: 887.87
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h42,44,50,52,55-57,60-62H,3-41,43,45-49,51,53-54H2,1-2H3,(H,59,63)/b44-42+,52-50+
• InChIKey: VGBROWLIJWLYOZ-FGZKYGHZSA-N
• XLogP: 17.67
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 53
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.54
LogP ≤ 5	17.67
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)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide (CID 138279090) is N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide is CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is VGBROWLIJWLYOZ-FGZKYGHZSA-N. The full InChI is InChI=1S/C58H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-53-57(62)58(63)59-55(54-60)56(61)52-50-48-46-44-42-40-38-36-34-22-20-18-16-14-12-10-8-6-4-2/h42,44,50,52,55-57,60-62H,3-41,43,45-49,51,53-54H2,1-2H3,(H,59,63)/b44-42+,52-50+.

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

N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide has a molecular weight of 888.54 g/mol, XLogP of 17.67, 53 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytetratriacontanamide is sourced from PubChem (CID 138279090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).