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

C58H106O6 — CID 138152521

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

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate (PubChem CID 138152521) has the molecular formula C58H106O6 and a molecular weight of 899.48 g/mol. Its IUPAC name is [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate
• PubChem CID: 138152521
• Molecular Formula: C58H106O6
• Molecular Weight: 899.48 g/mol
• Exact Mass: 898.80
• IUPAC Name: [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h22,24,26,28,30,32,55H,4-21,23,25,27,29,31,33-54H2,1-3H3/b24-22-,28-26-,32-30-
• InChIKey: FJPSTUJKSDWVDV-RDANXWQSSA-N
• XLogP: 18.49
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.48
LogP ≤ 5	18.49
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-tridecanoyloxypropan-2-yl] henicosanoate?

The IUPAC name of [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate (CID 138152521) is [1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate.

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

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

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

The InChIKey is FJPSTUJKSDWVDV-RDANXWQSSA-N. The full InChI is InChI=1S/C58H106O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h22,24,26,28,30,32,55H,4-21,23,25,27,29,31,33-54H2,1-3H3/b24-22-,28-26-,32-30-.

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

[1-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-tridecanoyloxypropan-2-yl] henicosanoate has a molecular weight of 899.48 g/mol, XLogP of 18.49, 51 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-tridecanoyloxypropan-2-yl] henicosanoate is sourced from PubChem (CID 138152521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).