[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C54H84O6 — CID 138242425

About [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138242425) has the molecular formula C54H84O6 and a molecular weight of 829.26 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138242425
• Molecular Formula: C54H84O6
• Molecular Weight: 829.26 g/mol
• Exact Mass: 828.63
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C54H84O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-33,38-39,41-42,51H,4-6,9,12-15,18,21-23,28-29,34-37,40,43-50H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-38-,42-39-
• InChIKey: QCXVSDRLJARLOV-PPBXLPDVSA-N
• XLogP: 15.36
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.26
LogP ≤ 5	15.36
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 [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138242425) is [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is QCXVSDRLJARLOV-PPBXLPDVSA-N. The full InChI is InChI=1S/C54H84O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-33,38-39,41-42,51H,4-6,9,12-15,18,21-23,28-29,34-37,40,43-50H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-38-,42-39-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 829.26 g/mol, XLogP of 15.36, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138242425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).