[38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

C82H159NO5 — CID 138260161

About [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

[38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138260161) has the molecular formula C82H159NO5 and a molecular weight of 1239.18 g/mol. Its IUPAC name is [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 138260161
• Molecular Formula: C82H159NO5
• Molecular Weight: 1239.18 g/mol
• Exact Mass: 1238.22
• IUPAC Name: [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H159NO5/c1-3-5-7-9-11-13-15-17-19-20-21-37-40-43-47-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-48-44-41-38-35-33-31-29-27-25-23-22-24-26-28-30-32-34-36-39-42-45-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-46-18-16-14-12-10-8-6-4-2/h12,14,18,46,79-80,84-85H,3-11,13,15-17,19-45,47-78H2,1-2H3,(H,83,86)/b14-12-,46-18-
• InChIKey: SFUVODRSCANSFG-BDVPOXQBSA-N
• XLogP: 26.83
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 77
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.18
LogP ≤ 5	26.83
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 [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138260161) is [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is SFUVODRSCANSFG-BDVPOXQBSA-N. The full InChI is InChI=1S/C82H159NO5/c1-3-5-7-9-11-13-15-17-19-20-21-37-40-43-47-50-54-58-62-66-70-74-80(85)79(78-84)83-81(86)75-71-67-63-59-55-51-48-44-41-38-35-33-31-29-27-25-23-22-24-26-28-30-32-34-36-39-42-45-49-53-57-61-65-69-73-77-88-82(87)76-72-68-64-60-56-52-46-18-16-14-12-10-8-6-4-2/h12,14,18,46,79-80,84-85H,3-11,13,15-17,19-45,47-78H2,1-2H3,(H,83,86)/b14-12-,46-18-.

What are the key properties of [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?

[38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1239.18 g/mol, XLogP of 26.83, 77 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [38-(1,3-dihydroxyhexacosan-2-ylamino)-38-oxooctatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138260161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).