[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate

C71H114O6 — CID 165196236

About [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate (PubChem CID 165196236) has the molecular formula C71H114O6 and a molecular weight of 1063.69 g/mol. Its IUPAC name is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
• PubChem CID: 165196236
• Molecular Formula: C71H114O6
• Molecular Weight: 1063.69 g/mol
• Exact Mass: 1062.86
• IUPAC Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-43-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-28,30-31,33-34,42-43,50,53,59,62,68H,4-6,8,11,13-15,22-24,29,32,35-41,44-49,51-52,54-58,60-61,63-67H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,42-26-,43-27-,53-50-,62-59-
• InChIKey: CKAURLCZFFGKEQ-RTYJZJRHSA-N
• XLogP: 21.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.69
LogP ≤ 5	21.54
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The IUPAC name of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate (CID 165196236) is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate.

What is the SMILES notation for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The canonical SMILES for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

The InChIKey is CKAURLCZFFGKEQ-RTYJZJRHSA-N. The full InChI is InChI=1S/C71H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-43-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-28,30-31,33-34,42-43,50,53,59,62,68H,4-6,8,11,13-15,22-24,29,32,35-41,44-49,51-52,54-58,60-61,63-67H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,31-30-,34-33-,42-26-,43-27-,53-50-,62-59-.

What are the key properties of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate?

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate has a molecular weight of 1063.69 g/mol, XLogP of 21.54, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoate is sourced from PubChem (CID 165196236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).