[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

C67H120O6 — CID 165308148

About [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 165308148) has the molecular formula C67H120O6 and a molecular weight of 1021.69 g/mol. Its IUPAC name is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 165308148
• Molecular Formula: C67H120O6
• Molecular Weight: 1021.69 g/mol
• Exact Mass: 1020.91
• IUPAC Name: [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h17,20,22,25-27,29-31,38,64H,4-16,18-19,21,23-24,28,32-37,39-63H2,1-3H3/b20-17-,25-22-,29-26-,31-30-,38-27-
• InChIKey: VFRRFBIQQXIZMJ-LOCPBFEMSA-N
• XLogP: 21.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.69
LogP ≤ 5	21.55
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-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 165308148) is [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is VFRRFBIQQXIZMJ-LOCPBFEMSA-N. The full InChI is InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h17,20,22,25-27,29-31,38,64H,4-16,18-19,21,23-24,28,32-37,39-63H2,1-3H3/b20-17-,25-22-,29-26-,31-30-,38-27-.

What are the key properties of [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 1021.69 g/mol, XLogP of 21.55, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 165308148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).