[3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C75H132O6 — CID 165309686

About [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165309686) has the molecular formula C75H132O6 and a molecular weight of 1129.87 g/mol. Its IUPAC name is [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165309686
• Molecular Formula: C75H132O6
• Molecular Weight: 1129.87 g/mol
• Exact Mass: 1129.00
• IUPAC Name: [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-45-41-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-40-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27,30-31,34,41,45,51,54,72H,4-8,10-11,13-17,19-20,23-24,26,28-29,32-33,35-40,42-44,46-50,52-53,55-71H2,1-3H3/b12-9-,21-18-,25-22-,30-27-,34-31-,45-41-,54-51-
• InChIKey: VLTHSSYJAGLACG-QDRMCWGWSA-N
• XLogP: 24.22
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.87
LogP ≤ 5	24.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165309686) is [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is VLTHSSYJAGLACG-QDRMCWGWSA-N. The full InChI is InChI=1S/C75H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(81-75(78)69-66-63-60-57-54-51-48-45-41-33-30-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-40-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27,30-31,34,41,45,51,54,72H,4-8,10-11,13-17,19-20,23-24,26,28-29,32-33,35-40,42-44,46-50,52-53,55-71H2,1-3H3/b12-9-,21-18-,25-22-,30-27-,34-31-,45-41-,54-51-.

What are the key properties of [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 1129.87 g/mol, XLogP of 24.22, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-docosanoyloxy-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165309686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).