[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate

C71H126O6 — CID 165314382

About [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate (PubChem CID 165314382) has the molecular formula C71H126O6 and a molecular weight of 1075.78 g/mol. Its IUPAC name is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate
• PubChem CID: 165314382
• Molecular Formula: C71H126O6
• Molecular Weight: 1075.78 g/mol
• Exact Mass: 1074.96
• IUPAC Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C71H126O6/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/h18,21-22,25-27,29-30,32-33,42-43,68H,4-17,19-20,23-24,28,31,34-41,44-67H2,1-3H3/b21-18-,25-22-,30-29-,33-32-,42-26-,43-27-
• InChIKey: WEVMUHWQSKBYMU-PEWYALTRSA-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 [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate?

The IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate (CID 165314382) is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate.

What is the SMILES notation for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate?

The canonical SMILES for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate?

The InChIKey is WEVMUHWQSKBYMU-PEWYALTRSA-N. The full InChI is InChI=1S/C71H126O6/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/h18,21-22,25-27,29-30,32-33,42-43,68H,4-17,19-20,23-24,28,31,34-41,44-67H2,1-3H3/b21-18-,25-22-,30-29-,33-32-,42-26-,43-27-.

What are the key properties of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate?

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate 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 [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (18Z,21Z,24Z)-dotriaconta-18,21,24-trienoate is sourced from PubChem (CID 165314382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).