[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate

C71H126O6 — CID 165277897

About [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate (PubChem CID 165277897) has the molecular formula C71H126O6 and a molecular weight of 1075.78 g/mol. Its IUPAC name is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate
• PubChem CID: 165277897
• Molecular Formula: C71H126O6
• Molecular Weight: 1075.78 g/mol
• Exact Mass: 1074.96
• IUPAC Name: [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,23,26-27,30-33,39,41-42,68H,4-17,19-20,22,24-25,28-29,34-38,40,43-67H2,1-3H3/b21-18-,26-23-,32-30-,33-31-,41-39-,42-27-
• InChIKey: PWXFMRCXULRSPW-QGGCIWMWSA-N
• XLogP: 22.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.78
LogP ≤ 5	22.89
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-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate?

The IUPAC name of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate (CID 165277897) is [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate?

The canonical SMILES for [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate?

The InChIKey is PWXFMRCXULRSPW-QGGCIWMWSA-N. The full InChI is InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,23,26-27,30-33,39,41-42,68H,4-17,19-20,22,24-25,28-29,34-38,40,43-67H2,1-3H3/b21-18-,26-23-,32-30-,33-31-,41-39-,42-27-.

What are the key properties of [3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate?

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate has a molecular weight of 1075.78 g/mol, XLogP of 22.89, 61 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-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165277897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).