[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

C65H106O6 — CID 165310316

About [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate

[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (PubChem CID 165310316) has the molecular formula C65H106O6 and a molecular weight of 983.56 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• PubChem CID: 165310316
• Molecular Formula: C65H106O6
• Molecular Weight: 983.56 g/mol
• Exact Mass: 982.80
• IUPAC Name: [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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/C65H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-31,33-34,37,44,47,53,56,62H,4-6,8,11,13-15,17,20,22-24,26,29,32,35-36,38-43,45-46,48-52,54-55,57-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,34-33-,37-27-,47-44-,56-53-
• InChIKey: VOHXSPFZYNFJAY-ABYUOAANSA-N
• XLogP: 19.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.56
LogP ≤ 5	19.65
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] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The IUPAC name of [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate (CID 165310316) is [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The canonical SMILES for [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

The InChIKey is VOHXSPFZYNFJAY-ABYUOAANSA-N. The full InChI is InChI=1S/C65H106O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30-31,33-34,37,44,47,53,56,62H,4-6,8,11,13-15,17,20,22-24,26,29,32,35-36,38-43,45-46,48-52,54-55,57-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-30-,34-33-,37-27-,47-44-,56-53-.

What are the key properties of [3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate?

[3-octadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate has a molecular weight of 983.56 g/mol, XLogP of 19.65, 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] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoate is sourced from PubChem (CID 165310316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).