[2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

C75H126O6 — CID 165197124

About [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

[2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (PubChem CID 165197124) has the molecular formula C75H126O6 and a molecular weight of 1123.83 g/mol. Its IUPAC name is [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• PubChem CID: 165197124
• Molecular Formula: C75H126O6
• Molecular Weight: 1123.83 g/mol
• Exact Mass: 1122.96
• IUPAC Name: [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C75H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-44-42-39-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,30-33,36-37,40-41,49,52,72H,4-6,8,11,13-15,17,20,22-24,26,28-29,34-35,38-39,42-48,50-51,53-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,32-30-,33-31-,37-36-,41-40-,52-49-
• InChIKey: CNKXVBGKGGXDNN-FTCHGXHXSA-N
• XLogP: 23.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.83
LogP ≤ 5	23.55
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 [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The IUPAC name of [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (CID 165197124) is [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

What is the SMILES notation for [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The canonical SMILES for [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The InChIKey is CNKXVBGKGGXDNN-FTCHGXHXSA-N. The full InChI is InChI=1S/C75H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-44-42-39-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,30-33,36-37,40-41,49,52,72H,4-6,8,11,13-15,17,20,22-24,26,28-29,34-35,38-39,42-48,50-51,53-71H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,32-30-,33-31-,37-36-,41-40-,52-49-.

What are the key properties of [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

[2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate has a molecular weight of 1123.83 g/mol, XLogP of 23.55, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is sourced from PubChem (CID 165197124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).