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

C47H91NO4 — CID 138191293

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

N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide (PubChem CID 138191293) has the molecular formula C47H91NO4 and a molecular weight of 734.25 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide
• PubChem CID: 138191293
• Molecular Formula: C47H91NO4
• Molecular Weight: 734.25 g/mol
• Exact Mass: 733.69
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(50)44(43-49)48-47(52)46(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,39,41,44-46,49-51H,3-30,32,34-38,40,42-43H2,1-2H3,(H,48,52)/b33-31+,41-39+
• InChIKey: KABBWLSZKJCOQP-AVKVGXGOSA-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-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide (CID 138191293) is N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide.

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

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

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

The InChIKey is KABBWLSZKJCOQP-AVKVGXGOSA-N. The full InChI is InChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(50)44(43-49)48-47(52)46(51)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33,39,41,44-46,49-51H,3-30,32,34-38,40,42-43H2,1-2H3,(H,48,52)/b33-31+,41-39+.

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

N-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide 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-[(4E,8E)-1,3-dihydroxytetracosa-4,8-dien-2-yl]-2-hydroxytricosanamide is sourced from PubChem (CID 138191293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).