[2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C55H94O6 — CID 138240944

About [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138240944) has the molecular formula C55H94O6 and a molecular weight of 851.35 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138240944
• Molecular Formula: C55H94O6
• Molecular Weight: 851.35 g/mol
• Exact Mass: 850.71
• IUPAC Name: [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25-30,52H,4-7,9-10,12-14,16,19,21-24,31-51H2,1-3H3/b11-8-,18-15-,20-17-,27-26-,29-28-,30-25-
• InChIKey: PYGDYHOYEZQOSY-XPYPOAFHSA-N
• XLogP: 16.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.35
LogP ≤ 5	16.64
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138240944) is [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is PYGDYHOYEZQOSY-XPYPOAFHSA-N. The full InChI is InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25-30,52H,4-7,9-10,12-14,16,19,21-24,31-51H2,1-3H3/b11-8-,18-15-,20-17-,27-26-,29-28-,30-25-.

What are the key properties of [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 851.35 g/mol, XLogP of 16.64, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8Z,11Z,14Z)-heptadeca-8,11,14-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138240944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).