[2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

C52H86O6 — CID 138265765

About [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate

[2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (PubChem CID 138265765) has the molecular formula C52H86O6 and a molecular weight of 807.25 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate
• PubChem CID: 138265765
• Molecular Formula: C52H86O6
• Molecular Weight: 807.25 g/mol
• Exact Mass: 806.64
• IUPAC Name: [2-hexadecanoyloxy-3-[(Z)-tridec-8-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)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24-27,29-30,49H,4-6,8-9,11-12,14,17,20-21,23,28,31-48H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,25-24-,27-26+,30-29-
• InChIKey: SWXCCWXDSIGRMM-IPSVRUATSA-N
• XLogP: 15.25
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.25
LogP ≤ 5	15.25
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-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The IUPAC name of [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate (CID 138265765) is [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[(Z)-tridec-8-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)CCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

The InChIKey is SWXCCWXDSIGRMM-IPSVRUATSA-N. The full InChI is InChI=1S/C52H86O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,24-27,29-30,49H,4-6,8-9,11-12,14,17,20-21,23,28,31-48H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,25-24-,27-26+,30-29-.

What are the key properties of [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate?

[2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate has a molecular weight of 807.25 g/mol, XLogP of 15.25, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoate is sourced from PubChem (CID 138265765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).