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

C57H104O6 — CID 138303593

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

[1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate (PubChem CID 138303593) has the molecular formula C57H104O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is [1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 138303593
• Molecular Formula: C57H104O6
• Molecular Weight: 885.45 g/mol
• Exact Mass: 884.78
• IUPAC Name: [1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCCCC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h21,23,25,27,29,31,54H,4-20,22,24,26,28,30,32-53H2,1-3H3/b23-21-,27-25-,31-29-
• InChIKey: YECUDEUODGNDOJ-VNAQPAOLSA-N
• XLogP: 18.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.45
LogP ≤ 5	18.10
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-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate (CID 138303593) is [1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate.

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

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

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

The InChIKey is YECUDEUODGNDOJ-VNAQPAOLSA-N. The full InChI is InChI=1S/C57H104O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h21,23,25,27,29,31,54H,4-20,22,24,26,28,30,32-53H2,1-3H3/b23-21-,27-25-,31-29-.

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

[1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 885.45 g/mol, XLogP of 18.10, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-dodecanoyloxy-3-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 138303593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).