[1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate

C53H86O6 — CID 138145772

About [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate

[1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138145772) has the molecular formula C53H86O6 and a molecular weight of 819.26 g/mol. Its IUPAC name is [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138145772
• Molecular Formula: C53H86O6
• Molecular Weight: 819.26 g/mol
• Exact Mass: 818.64
• IUPAC Name: [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,13,15-20,22-26,28,31,50H,4-6,8-9,11-12,14,21,27,29-30,32-49H2,1-3H3/b10-7-,16-13-,18-15-,20-17-,22-19-,25-23-,26-24-,31-28-
• InChIKey: DOSQGWWKQQUTIK-RTCJTRQKSA-N
• XLogP: 15.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.26
LogP ≤ 5	15.42
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 [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138145772) is [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is DOSQGWWKQQUTIK-RTCJTRQKSA-N. The full InChI is InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,13,15-20,22-26,28,31,50H,4-6,8-9,11-12,14,21,27,29-30,32-49H2,1-3H3/b10-7-,16-13-,18-15-,20-17-,22-19-,25-23-,26-24-,31-28-.

What are the key properties of [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate?

[1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 819.26 g/mol, XLogP of 15.42, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138145772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).