[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C52H84O6 — CID 138240125

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 138240125) has the molecular formula C52H84O6 and a molecular weight of 805.24 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 138240125
• Molecular Formula: C52H84O6
• Molecular Weight: 805.24 g/mol
• Exact Mass: 804.63
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CC
• InChI: InChI=1S/C52H84O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-22-20-17-14-11-8-5-2/h7-12,16-20,23-24,26-27,32,49H,4-6,13-15,21-22,25,28-31,33-48H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,24-23-,27-26-,32-18-
• InChIKey: PVSWSFBVDPBUFK-IDYCHOANSA-N
• XLogP: 15.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.24
LogP ≤ 5	15.03
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-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 138240125) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is PVSWSFBVDPBUFK-IDYCHOANSA-N. The full InChI is InChI=1S/C52H84O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-22-20-17-14-11-8-5-2/h7-12,16-20,23-24,26-27,32,49H,4-6,13-15,21-22,25,28-31,33-48H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,24-23-,27-26-,32-18-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 805.24 g/mol, XLogP of 15.03, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 138240125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).