[3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate

C58H104O6 — CID 138195517

About [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate

[3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138195517) has the molecular formula C58H104O6 and a molecular weight of 897.46 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138195517
• Molecular Formula: C58H104O6
• Molecular Weight: 897.46 g/mol
• Exact Mass: 896.78
• IUPAC Name: [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C58H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h22,24,26-30,33,55H,4-21,23,25,31-32,34-54H2,1-3H3/b24-22-,28-26-,29-27-,33-30-
• InChIKey: KNLFNBSFEOPJMJ-AEHDESTDSA-N
• XLogP: 18.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.46
LogP ≤ 5	18.26
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 [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate (CID 138195517) is [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate is CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is KNLFNBSFEOPJMJ-AEHDESTDSA-N. The full InChI is InChI=1S/C58H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h22,24,26-30,33,55H,4-21,23,25,31-32,34-54H2,1-3H3/b24-22-,28-26-,29-27-,33-30-.

What are the key properties of [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate?

[3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 897.46 g/mol, XLogP of 18.26, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138195517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).