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

C55H107NO4 — CID 138203659

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

N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide (PubChem CID 138203659) has the molecular formula C55H107NO4 and a molecular weight of 846.46 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide
• PubChem CID: 138203659
• Molecular Formula: C55H107NO4
• Molecular Weight: 846.46 g/mol
• Exact Mass: 845.82
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H107NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-52(58)50-55(60)56-53(51-57)54(59)49-47-45-43-41-39-37-35-20-18-16-14-12-10-8-6-4-2/h39,41,47,49,52-54,57-59H,3-38,40,42-46,48,50-51H2,1-2H3,(H,56,60)/b41-39+,49-47+
• InChIKey: LMTHWOMXBQARFS-WHVMHYROSA-N
• XLogP: 16.50
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 50
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.46
LogP ≤ 5	16.50
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-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide (CID 138203659) is N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide.

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

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

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

The InChIKey is LMTHWOMXBQARFS-WHVMHYROSA-N. The full InChI is InChI=1S/C55H107NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-52(58)50-55(60)56-53(51-57)54(59)49-47-45-43-41-39-37-35-20-18-16-14-12-10-8-6-4-2/h39,41,47,49,52-54,57-59H,3-38,40,42-46,48,50-51H2,1-2H3,(H,56,60)/b41-39+,49-47+.

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

N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide has a molecular weight of 846.46 g/mol, XLogP of 16.50, 50 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-dihydroxyhenicosa-4,8-dien-2-yl]-3-hydroxytetratriacontanamide is sourced from PubChem (CID 138203659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).