[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

C67H106O6 — CID 165270825

About [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (PubChem CID 165270825) has the molecular formula C67H106O6 and a molecular weight of 1007.58 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• PubChem CID: 165270825
• Molecular Formula: C67H106O6
• Molecular Weight: 1007.58 g/mol
• Exact Mass: 1006.80
• IUPAC Name: [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-39-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-31,33-34,36-37,39,42,45-46,49,55,58,64H,4-6,8,11,13-15,17,20,22-24,26,29,32,35,38,40-41,43-44,47-48,50-54,56-57,59-63H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,34-33-,37-36-,39-27-,45-42-,49-46-,58-55-
• InChIKey: OUQFUBJBQVIZNX-WBNHBDRESA-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 [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The IUPAC name of [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (CID 165270825) is [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The canonical SMILES for [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

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

What are the key properties of [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate 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 [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is sourced from PubChem (CID 165270825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).