[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate

C59H115NO5 — CID 138174638

About [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate

[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate (PubChem CID 138174638) has the molecular formula C59H115NO5 and a molecular weight of 918.57 g/mol. Its IUPAC name is [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate.

Molecular Properties

• Compound Name: [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate
• PubChem CID: 138174638
• Molecular Formula: C59H115NO5
• Molecular Weight: 918.57 g/mol
• Exact Mass: 917.88
• IUPAC Name: [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H115NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-35-39-43-47-51-57(62)56(55-61)60-58(63)52-48-44-40-36-33-34-38-42-46-50-54-65-59(64)53-49-45-41-37-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h47,51,56-57,61-62H,3-46,48-50,52-55H2,1-2H3,(H,60,63)/b51-47+
• InChIKey: IAOSEYLTKAHVAH-SBTUKGQASA-N
• XLogP: 18.08
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.57
LogP ≤ 5	18.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate?

The IUPAC name of [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate (CID 138174638) is [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate.

What is the SMILES notation for [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate?

The canonical SMILES for [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate is CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate?

The InChIKey is IAOSEYLTKAHVAH-SBTUKGQASA-N. The full InChI is InChI=1S/C59H115NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-35-39-43-47-51-57(62)56(55-61)60-58(63)52-48-44-40-36-33-34-38-42-46-50-54-65-59(64)53-49-45-41-37-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h47,51,56-57,61-62H,3-46,48-50,52-55H2,1-2H3,(H,60,63)/b51-47+.

What are the key properties of [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate?

[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate has a molecular weight of 918.57 g/mol, XLogP of 18.08, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate is sourced from PubChem (CID 138174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).