N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide

C48H91NO4 — CID 138121721

About N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide

N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide (PubChem CID 138121721) has the molecular formula C48H91NO4 and a molecular weight of 746.26 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide
• PubChem CID: 138121721
• Molecular Formula: C48H91NO4
• Molecular Weight: 746.26 g/mol
• Exact Mass: 745.69
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H91NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h22,26,32,34,40,42,45-47,50-52H,3-21,23-25,27-31,33,35-39,41,43-44H2,1-2H3,(H,49,53)/b26-22+,34-32+,42-40+
• InChIKey: ASOSSTFUQBZOEB-KOWXBYEQSA-N
• XLogP: 13.55
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.26
LogP ≤ 5	13.55
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-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide (CID 138121721) is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide.

What is the SMILES notation for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide?

The canonical SMILES for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide is CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide?

The InChIKey is ASOSSTFUQBZOEB-KOWXBYEQSA-N. The full InChI is InChI=1S/C48H91NO4/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h22,26,32,34,40,42,45-47,50-52H,3-21,23-25,27-31,33,35-39,41,43-44H2,1-2H3,(H,49,53)/b26-22+,34-32+,42-40+.

What are the key properties of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide?

N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide has a molecular weight of 746.26 g/mol, XLogP of 13.55, 42 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]-2-hydroxypentacosanamide is sourced from PubChem (CID 138121721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).