[2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate

C57H92O6 — CID 6325132

About [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate

[2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate (PubChem CID 6325132) has the molecular formula C57H92O6 and a molecular weight of 873.36 g/mol. Its IUPAC name is [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate
• PubChem CID: 6325132
• Molecular Formula: C57H92O6
• Molecular Weight: 873.36 g/mol
• Exact Mass: 872.69
• IUPAC Name: [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate
• SMILES: CCCCC=CC=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=C/C=C\CCCC)OC(=O)CCCCCCC/C=C\C=CC=CCCCC
• InChI: InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13-,17-14?,18-15?,22-19?,23-20?,24-21?,28-25?,29-26-,30-27-
• InChIKey: SBOBXVGDOAOGKL-HKTHXMJISA-N
• XLogP: 16.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.36
LogP ≤ 5	16.75
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 [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate?

The IUPAC name of [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate (CID 6325132) is [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate.

What is the SMILES notation for [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate?

The canonical SMILES for [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate is CCCCC=CC=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CC=C/C=C\CCCC)OC(=O)CCCCCCC/C=C\C=CC=CCCCC.

What is the InChIKey of [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate?

The InChIKey is SBOBXVGDOAOGKL-HKTHXMJISA-N. The full InChI is InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13-,17-14?,18-15?,22-19?,23-20?,24-21?,28-25?,29-26-,30-27-.

What are the key properties of [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate?

[2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate has a molecular weight of 873.36 g/mol, XLogP of 16.75, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z)-octadeca-9,11,13-trienoyl]oxy-3-[(13Z)-octadeca-9,11,13-trienoyl]oxypropyl] (9Z)-octadeca-9,11,13-trienoate is sourced from PubChem (CID 6325132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).