[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

C67H106O6 — CID 165314427

About [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (PubChem CID 165314427) has the molecular formula C67H106O6 and a molecular weight of 1007.58 g/mol. Its IUPAC name is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

Molecular Properties

• Compound Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• PubChem CID: 165314427
• Molecular Formula: C67H106O6
• Molecular Weight: 1007.58 g/mol
• Exact Mass: 1006.80
• IUPAC Name: [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-34,37,39,45,48,64H,4-6,9,13-14,18,22-23,29-30,35-36,38,40-44,46-47,49-63H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,39-37-,48-45-
• InChIKey: WFACQNZTQGILSP-AWVRHQHQSA-N
• XLogP: 19.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.58
LogP ≤ 5	19.98
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 [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The IUPAC name of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate (CID 165314427) is [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate.

What is the SMILES notation for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The canonical SMILES for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

The InChIKey is WFACQNZTQGILSP-AWVRHQHQSA-N. The full InChI is InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-34,37,39,45,48,64H,4-6,9,13-14,18,22-23,29-30,35-36,38,40-44,46-47,49-63H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,39-37-,48-45-.

What are the key properties of [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate?

[1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate has a molecular weight of 1007.58 g/mol, XLogP of 19.98, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropan-2-yl] (12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoate is sourced from PubChem (CID 165314427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).