[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

C53H84O6 — CID 138230028

About [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate

[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 138230028) has the molecular formula C53H84O6 and a molecular weight of 817.25 g/mol. Its IUPAC name is [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• PubChem CID: 138230028
• Molecular Formula: C53H84O6
• Molecular Weight: 817.25 g/mol
• Exact Mass: 816.63
• IUPAC Name: [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H84O6/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-26,28-29,31-32,37,40,50H,4-6,9,12-13,15,18,21-22,24,27,30,33-36,38-39,41-49H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,23-20-,26-25-,31-29-,32-28-,40-37-
• InChIKey: OQRFWAZPYCEIGL-DHXKUCCYSA-N
• XLogP: 15.19
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.25
LogP ≤ 5	15.19
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 [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The IUPAC name of [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate (CID 138230028) is [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The canonical SMILES for [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C\C=C/C=C\C=C/CCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

The InChIKey is OQRFWAZPYCEIGL-DHXKUCCYSA-N. The full InChI is InChI=1S/C53H84O6/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25-26,28-29,31-32,37,40,50H,4-6,9,12-13,15,18,21-22,24,27,30,33-36,38-39,41-49H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,23-20-,26-25-,31-29-,32-28-,40-37-.

What are the key properties of [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate?

[2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 817.25 g/mol, XLogP of 15.19, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z,11Z,13Z)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 138230028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).