[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C55H84O6 — CID 138311439

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138311439) has the molecular formula C55H84O6 and a molecular weight of 841.27 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138311439
• Molecular Formula: C55H84O6
• Molecular Weight: 841.27 g/mol
• Exact Mass: 840.63
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC
• InChI: InChI=1S/C55H84O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-26-24-22-20-17-14-11-8-5-2/h8-9,11-12,16-21,23-28,30,32,34-35,41,44,52H,4-7,10,13-15,22,29,31,33,36-40,42-43,45-51H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,23-21-,26-24-,27-25-,30-28-,34-32-,35-18-,44-41-
• InChIKey: ZCTIPQPDXDYWLV-CSFOTZDLSA-N
• XLogP: 15.52
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.27
LogP ≤ 5	15.52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138311439) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is ZCTIPQPDXDYWLV-CSFOTZDLSA-N. The full InChI is InChI=1S/C55H84O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-26-24-22-20-17-14-11-8-5-2/h8-9,11-12,16-21,23-28,30,32,34-35,41,44,52H,4-7,10,13-15,22,29,31,33,36-40,42-43,45-51H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,23-21-,26-24-,27-25-,30-28-,34-32-,35-18-,44-41-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 841.27 g/mol, XLogP of 15.52, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(7Z,10Z,13Z,16Z)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138311439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).