[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C75H114O6 — CID 165329704

About [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 165329704) has the molecular formula C75H114O6 and a molecular weight of 1111.73 g/mol. Its IUPAC name is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

Molecular Properties

• Compound Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 165329704
• Molecular Formula: C75H114O6
• Molecular Weight: 1111.73 g/mol
• Exact Mass: 1110.86
• IUPAC Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C75H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-40-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-36,38-41,43,45,47-48,50,56,59,72H,4-6,13-15,22-24,31-33,37,42,44,46,49,51-55,57-58,60-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,38-35-,41-39-,43-40-,48-45-,50-47-,59-56-
• InChIKey: YNSXAQGRVXTNCO-ABBXCUJSSA-N
• XLogP: 22.21
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1111.73
LogP ≤ 5	22.21
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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The IUPAC name of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 165329704) is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

What is the SMILES notation for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The canonical SMILES for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is YNSXAQGRVXTNCO-ABBXCUJSSA-N. The full InChI is InChI=1S/C75H114O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-40-33-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-36,38-41,43,45,47-48,50,56,59,72H,4-6,13-15,22-24,31-33,37,42,44,46,49,51-55,57-58,60-71H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,36-34-,38-35-,41-39-,43-40-,48-45-,50-47-,59-56-.

What are the key properties of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 1111.73 g/mol, XLogP of 22.21, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxy-2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 165329704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).