[(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate

C74H141NO5 — CID 138131724

About [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate

[(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138131724) has the molecular formula C74H141NO5 and a molecular weight of 1124.94 g/mol. Its IUPAC name is [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138131724
• Molecular Formula: C74H141NO5
• Molecular Weight: 1124.94 g/mol
• Exact Mass: 1124.08
• IUPAC Name: [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C74H141NO5/c1-3-5-7-9-11-13-15-16-17-18-34-38-41-44-48-52-56-60-64-68-74(79)80-69-65-61-57-53-49-45-42-39-36-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-35-37-40-43-47-51-55-59-63-67-73(78)75-71(70-76)72(77)66-62-58-54-50-46-14-12-10-8-6-4-2/h11,13,16-17,23,25,71-72,76-77H,3-10,12,14-15,18-22,24,26-70H2,1-2H3,(H,75,78)/b13-11-,17-16-,25-23-
• InChIKey: BXNBEHXZPBGZIY-WXQYBFKISA-N
• XLogP: 23.48
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 68
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.94
LogP ≤ 5	23.48
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 [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138131724) is [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC.

What is the InChIKey of [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is BXNBEHXZPBGZIY-WXQYBFKISA-N. The full InChI is InChI=1S/C74H141NO5/c1-3-5-7-9-11-13-15-16-17-18-34-38-41-44-48-52-56-60-64-68-74(79)80-69-65-61-57-53-49-45-42-39-36-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-35-37-40-43-47-51-55-59-63-67-73(78)75-71(70-76)72(77)66-62-58-54-50-46-14-12-10-8-6-4-2/h11,13,16-17,23,25,71-72,76-77H,3-10,12,14-15,18-22,24,26-70H2,1-2H3,(H,75,78)/b13-11-,17-16-,25-23-.

What are the key properties of [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate?

[(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1124.94 g/mol, XLogP of 23.48, 68 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-36-(1,3-dihydroxyhexadecan-2-ylamino)-36-oxohexatriacont-15-enyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138131724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).