N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide

C59H115NO3 — CID 138253761

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

N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide (PubChem CID 138253761) has the molecular formula C59H115NO3 and a molecular weight of 886.57 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide
• PubChem CID: 138253761
• Molecular Formula: C59H115NO3
• Molecular Weight: 886.57 g/mol
• Exact Mass: 885.89
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H115NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-59(63)60-57(56-61)58(62)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h44,46,52,54,57-58,61-62H,3-43,45,47-51,53,55-56H2,1-2H3,(H,60,63)/b46-44+,54-52+
• InChIKey: RMHPTJGJGYNHSW-XUAOBVNFSA-N
• XLogP: 19.09
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 54
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.57
LogP ≤ 5	19.09
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)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide (CID 138253761) is N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide is CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is RMHPTJGJGYNHSW-XUAOBVNFSA-N. The full InChI is InChI=1S/C59H115NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-59(63)60-57(56-61)58(62)54-52-50-48-46-44-42-40-20-18-16-14-12-10-8-6-4-2/h44,46,52,54,57-58,61-62H,3-43,45,47-51,53,55-56H2,1-2H3,(H,60,63)/b46-44+,54-52+.

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

N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide has a molecular weight of 886.57 g/mol, XLogP of 19.09, 54 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]octatriacontanamide is sourced from PubChem (CID 138253761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).