[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C54H96O6 — CID 138171984

About [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138171984) has the molecular formula C54H96O6 and a molecular weight of 841.36 g/mol. Its IUPAC name is [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138171984
• Molecular Formula: C54H96O6
• Molecular Weight: 841.36 g/mol
• Exact Mass: 840.72
• IUPAC Name: [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h8,11,17,20,26-29,51H,4-7,9-10,12-16,18-19,21-25,30-50H2,1-3H3/b11-8-,20-17-,27-26-,29-28-
• InChIKey: HSLLTMQPVMMONZ-XMNNASNHSA-N
• XLogP: 16.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.36
LogP ≤ 5	16.70
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-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138171984) is [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCC.

What is the InChIKey of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is HSLLTMQPVMMONZ-XMNNASNHSA-N. The full InChI is InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h8,11,17,20,26-29,51H,4-7,9-10,12-16,18-19,21-25,30-50H2,1-3H3/b11-8-,20-17-,27-26-,29-28-.

What are the key properties of [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 841.36 g/mol, XLogP of 16.70, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138171984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).