[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate

C76H147NO5 — CID 138205181

About [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate

[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate (PubChem CID 138205181) has the molecular formula C76H147NO5 and a molecular weight of 1155.01 g/mol. Its IUPAC name is [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate
• PubChem CID: 138205181
• Molecular Formula: C76H147NO5
• Molecular Weight: 1155.01 g/mol
• Exact Mass: 1154.13
• IUPAC Name: [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H147NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-29-33-36-40-44-48-52-56-60-64-68-74(79)73(72-78)77-75(80)69-65-61-57-53-49-45-41-37-34-30-27-25-28-31-35-39-43-47-51-55-59-63-67-71-82-76(81)70-66-62-58-54-50-46-42-38-32-22-20-18-16-14-12-10-8-6-4-2/h25,28,30,34,73-74,78-79H,3-24,26-27,29,31-33,35-72H2,1-2H3,(H,77,80)/b28-25-,34-30-
• InChIKey: LRLRXJQVWJABOW-AMYUSCEESA-N
• XLogP: 24.49
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 71
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.01
LogP ≤ 5	24.49
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 [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate?

The IUPAC name of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate (CID 138205181) is [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate.

What is the SMILES notation for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate?

The canonical SMILES for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate?

The InChIKey is LRLRXJQVWJABOW-AMYUSCEESA-N. The full InChI is InChI=1S/C76H147NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-29-33-36-40-44-48-52-56-60-64-68-74(79)73(72-78)77-75(80)69-65-61-57-53-49-45-41-37-34-30-27-25-28-31-35-39-43-47-51-55-59-63-67-71-82-76(81)70-66-62-58-54-50-46-42-38-32-22-20-18-16-14-12-10-8-6-4-2/h25,28,30,34,73-74,78-79H,3-24,26-27,29,31-33,35-72H2,1-2H3,(H,77,80)/b28-25-,34-30-.

What are the key properties of [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate?

[(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate has a molecular weight of 1155.01 g/mol, XLogP of 24.49, 71 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-26-(1,3-dihydroxyoctacosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] docosanoate is sourced from PubChem (CID 138205181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).