[35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate

C82H161NO5 — CID 138280432

About [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate

[35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate (PubChem CID 138280432) has the molecular formula C82H161NO5 and a molecular weight of 1241.19 g/mol. Its IUPAC name is [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate.

Molecular Properties

• Compound Name: [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate
• PubChem CID: 138280432
• Molecular Formula: C82H161NO5
• Molecular Weight: 1241.19 g/mol
• Exact Mass: 1240.24
• IUPAC Name: [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H161NO5/c1-3-5-7-9-11-13-15-17-19-21-23-36-39-42-46-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-47-43-40-37-34-32-30-28-26-24-25-27-29-31-33-35-38-41-45-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-48-44-22-20-18-16-14-12-10-8-6-4-2/h70,74,79-80,84-85H,3-69,71-73,75-78H2,1-2H3,(H,83,86)/b74-70+
• InChIKey: VKDLGHIDPYKMAU-ZOTZDUAOSA-N
• XLogP: 27.05
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 78
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1241.19
LogP ≤ 5	27.05
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 [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate?

The IUPAC name of [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate (CID 138280432) is [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate.

What is the SMILES notation for [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate?

The canonical SMILES for [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate?

The InChIKey is VKDLGHIDPYKMAU-ZOTZDUAOSA-N. The full InChI is InChI=1S/C82H161NO5/c1-3-5-7-9-11-13-15-17-19-21-23-36-39-42-46-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-47-43-40-37-34-32-30-28-26-24-25-27-29-31-33-35-38-41-45-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-48-44-22-20-18-16-14-12-10-8-6-4-2/h70,74,79-80,84-85H,3-69,71-73,75-78H2,1-2H3,(H,83,86)/b74-70+.

What are the key properties of [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate?

[35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate has a molecular weight of 1241.19 g/mol, XLogP of 27.05, 78 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [35-[[(E)-1,3-dihydroxyhexacos-4-en-2-yl]amino]-35-oxopentatriacontyl] henicosanoate is sourced from PubChem (CID 138280432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).