[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate

C56H102O6 — CID 138192046

About [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate

[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate (PubChem CID 138192046) has the molecular formula C56H102O6 and a molecular weight of 871.43 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
• PubChem CID: 138192046
• Molecular Formula: C56H102O6
• Molecular Weight: 871.43 g/mol
• Exact Mass: 870.77
• IUPAC Name: [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,53H,4-8,10-11,13-14,16-17,19-20,22-23,25-52H2,1-3H3/b12-9-,18-15-,24-21-
• InChIKey: KCMIPTIBYLNZAY-XCXJLBIRSA-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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate (CID 138192046) is [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

The InChIKey is KCMIPTIBYLNZAY-XCXJLBIRSA-N. The full InChI is InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(62-56(59)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,53H,4-8,10-11,13-14,16-17,19-20,22-23,25-52H2,1-3H3/b12-9-,18-15-,24-21-.

What are the key properties of [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate?

[3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-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 [3-hexadecanoyloxy-2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138192046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).