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

C44H85NO4 — CID 138117672

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

N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide (PubChem CID 138117672) has the molecular formula C44H85NO4 and a molecular weight of 692.17 g/mol. Its IUPAC name is N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide
• PubChem CID: 138117672
• Molecular Formula: C44H85NO4
• Molecular Weight: 692.17 g/mol
• Exact Mass: 691.65
• IUPAC Name: N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-42(47)44(49)41(40-46)45-43(48)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h23-24,30,32,41-42,44,46-47,49H,3-22,25-29,31,33-40H2,1-2H3,(H,45,48)/b24-23+,32-30+
• InChIKey: AFUDJVLYXNBIHV-YWKNQRIBSA-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-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide?

The IUPAC name of N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide (CID 138117672) is N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide.

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

The canonical SMILES for N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide is CCCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is AFUDJVLYXNBIHV-YWKNQRIBSA-N. The full InChI is InChI=1S/C44H85NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-42(47)44(49)41(40-46)45-43(48)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h23-24,30,32,41-42,44,46-47,49H,3-22,25-29,31,33-40H2,1-2H3,(H,45,48)/b24-23+,32-30+.

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

N-[(8E,12E)-1,3,4-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide 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-trihydroxypentacosa-8,12-dien-2-yl]nonadecanamide is sourced from PubChem (CID 138117672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).