[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate

C65H116O6 — CID 138169303

About [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138169303) has the molecular formula C65H116O6 and a molecular weight of 993.64 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138169303
• Molecular Formula: C65H116O6
• Molecular Weight: 993.64 g/mol
• Exact Mass: 992.88
• IUPAC Name: [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h22,25,28-29,31-32,34-35,37-38,62H,4-21,23-24,26-27,30,33,36,39-61H2,1-3H3/b25-22-,31-28-,32-29-,37-34-,38-35-
• InChIKey: HKBLEIOJYRBREC-ORGAIDLPSA-N
• XLogP: 20.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.64
LogP ≤ 5	20.77
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138169303) is [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is HKBLEIOJYRBREC-ORGAIDLPSA-N. The full InChI is InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h22,25,28-29,31-32,34-35,37-38,62H,4-21,23-24,26-27,30,33,36,39-61H2,1-3H3/b25-22-,31-28-,32-29-,37-34-,38-35-.

What are the key properties of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate?

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 993.64 g/mol, XLogP of 20.77, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-icosanoyloxypropan-2-yl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138169303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).