[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate

C72H128O6 — CID 165297699

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate (PubChem CID 165297699) has the molecular formula C72H128O6 and a molecular weight of 1089.81 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate
• PubChem CID: 165297699
• Molecular Formula: C72H128O6
• Molecular Weight: 1089.81 g/mol
• Exact Mass: 1088.97
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-39-40-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-41-38-32-30-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-21,24,26,28,32,38,69H,4-7,9-10,13-14,16,18-19,22-23,25,27,29-31,33-37,39-68H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,28-26-,38-32-
• InChIKey: SWISMDCNCWHWLT-LRYSOBNJSA-N
• XLogP: 23.28
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.81
LogP ≤ 5	23.28
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)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate (CID 165297699) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

The InChIKey is SWISMDCNCWHWLT-LRYSOBNJSA-N. The full InChI is InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-39-40-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-43-41-38-32-30-28-26-23-20-17-14-11-8-5-2/h8,11-12,15,17,20-21,24,26,28,32,38,69H,4-7,9-10,13-14,16,18-19,22-23,25,27,29-31,33-37,39-68H2,1-3H3/b11-8-,15-12-,20-17-,24-21-,28-26-,38-32-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate has a molecular weight of 1089.81 g/mol, XLogP of 23.28, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165297699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).