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

C44H83NO3 — CID 138232482

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

N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]henicosanamide (PubChem CID 138232482) has the molecular formula C44H83NO3 and a molecular weight of 674.15 g/mol. Its IUPAC name is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]henicosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]henicosanamide
• PubChem CID: 138232482
• Molecular Formula: C44H83NO3
• Molecular Weight: 674.15 g/mol
• Exact Mass: 673.64
• IUPAC Name: N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]henicosanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,29,31,37,39,42-43,46-47H,3-20,22,24-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b23-21+,31-29+,39-37+
• InChIKey: OYMSSLJPJHGXAE-YBSARYAVSA-N
• XLogP: 13.02
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.15
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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]henicosanamide?

The IUPAC name of N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]henicosanamide (CID 138232482) is N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]henicosanamide.

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

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

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

The InChIKey is OYMSSLJPJHGXAE-YBSARYAVSA-N. The full InChI is InChI=1S/C44H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(47)42(41-46)45-44(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,29,31,37,39,42-43,46-47H,3-20,22,24-28,30,32-36,38,40-41H2,1-2H3,(H,45,48)/b23-21+,31-29+,39-37+.

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

N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]henicosanamide has a molecular weight of 674.15 g/mol, XLogP of 13.02, 38 rotatable bonds, 3 hydrogen bond donors, and 3 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]henicosanamide is sourced from PubChem (CID 138232482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).