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

C44H85NO4 — CID 138183780

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

N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide (PubChem CID 138183780) has the molecular formula C44H85NO4 and a molecular weight of 692.17 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide
• PubChem CID: 138183780
• Molecular Formula: C44H85NO4
• Molecular Weight: 692.17 g/mol
• Exact Mass: 691.65
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,30,32,41-42,44,46-47,49H,3-21,23,25-29,31,33-40H2,1-2H3,(H,45,48)/b24-22+,32-30+
• InChIKey: JCVDOLHMODSRCN-CUCSTAJMSA-N
• XLogP: 12.21
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.17
LogP ≤ 5	12.21
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-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide (CID 138183780) is N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide.

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

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

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

The InChIKey is JCVDOLHMODSRCN-CUCSTAJMSA-N. The full InChI is InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,30,32,41-42,44,46-47,49H,3-21,23,25-29,31,33-40H2,1-2H3,(H,45,48)/b24-22+,32-30+.

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

N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide has a molecular weight of 692.17 g/mol, XLogP of 12.21, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]henicosanamide is sourced from PubChem (CID 138183780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).