[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

C56H92O6 — CID 138226592

About [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (PubChem CID 138226592) has the molecular formula C56H92O6 and a molecular weight of 861.35 g/mol. Its IUPAC name is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• PubChem CID: 138226592
• Molecular Formula: C56H92O6
• Molecular Weight: 861.35 g/mol
• Exact Mass: 860.69
• IUPAC Name: [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24,26-31,34,53H,4-6,8-9,11-12,14,17,20-21,23,25,32-33,35-52H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,26-24-,29-27-,30-28+,34-31-
• InChIKey: OFZPMXPWTSARSM-FIFZWNNESA-N
• XLogP: 16.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.35
LogP ≤ 5	16.59
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-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The IUPAC name of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (CID 138226592) is [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

What is the SMILES notation for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The canonical SMILES for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The InChIKey is OFZPMXPWTSARSM-FIFZWNNESA-N. The full InChI is InChI=1S/C56H92O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24,26-31,34,53H,4-6,8-9,11-12,14,17,20-21,23,25,32-33,35-52H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,26-24-,29-27-,30-28+,34-31-.

What are the key properties of [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate has a molecular weight of 861.35 g/mol, XLogP of 16.59, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is sourced from PubChem (CID 138226592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).