[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

C75H118O6 — CID 165206362

About [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (PubChem CID 165206362) has the molecular formula C75H118O6 and a molecular weight of 1115.76 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• PubChem CID: 165206362
• Molecular Formula: C75H118O6
• Molecular Weight: 1115.76 g/mol
• Exact Mass: 1114.89
• IUPAC Name: [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C75H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-40-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-30,32-33,35-36,40,45-46,48,52,54-55,57,61,64,72H,4-7,10,13-16,19,23-24,28,31,34,37-39,41-44,47,49-51,53,56,58-60,62-63,65-71H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,36-35-,40-33-,46-27-,48-45-,55-52-,57-54-,64-61-
• InChIKey: DYDMKSLGXCDYAN-ZIEFJCPJSA-N
• XLogP: 22.65
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.76
LogP ≤ 5	22.65
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The IUPAC name of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate (CID 165206362) is [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

The InChIKey is DYDMKSLGXCDYAN-ZIEFJCPJSA-N. The full InChI is InChI=1S/C75H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-40-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-30,32-33,35-36,40,45-46,48,52,54-55,57,61,64,72H,4-7,10,13-16,19,23-24,28,31,34,37-39,41-44,47,49-51,53,56,58-60,62-63,65-71H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,36-35-,40-33-,46-27-,48-45-,55-52-,57-54-,64-61-.

What are the key properties of [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate?

[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate has a molecular weight of 1115.76 g/mol, XLogP of 22.65, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate is sourced from PubChem (CID 165206362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).