[(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate

C56H102O6 — CID 56937409

About [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate

[(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate (PubChem CID 56937409) has the molecular formula C56H102O6 and a molecular weight of 871.43 g/mol. Its IUPAC name is [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate
• PubChem CID: 56937409
• Molecular Formula: C56H102O6
• Molecular Weight: 871.43 g/mol
• Exact Mass: 870.77
• IUPAC Name: [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H102O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h17,20,24,26,31,33,53H,4-16,18-19,21-23,25,27-30,32,34-52H2,1-3H3/b20-17-,26-24-,33-31-/t53-/m1/s1
• InChIKey: QKRBLQDGBRLIGM-FZFUUPADSA-N
• XLogP: 17.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.43
LogP ≤ 5	17.71
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate?

The IUPAC name of [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate (CID 56937409) is [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate?

The InChIKey is QKRBLQDGBRLIGM-FZFUUPADSA-N. The full InChI is InChI=1S/C56H102O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h17,20,24,26,31,33,53H,4-16,18-19,21-23,25,27-30,32,34-52H2,1-3H3/b20-17-,26-24-,33-31-/t53-/m1/s1.

What are the key properties of [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate?

[(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate has a molecular weight of 871.43 g/mol, XLogP of 17.71, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-dodecanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 56937409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).