[2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate

C56H104O6 — CID 138154085

About [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate

[2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate (PubChem CID 138154085) has the molecular formula C56H104O6 and a molecular weight of 873.44 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 138154085
• Molecular Formula: C56H104O6
• Molecular Weight: 873.44 g/mol
• Exact Mass: 872.78
• IUPAC Name: [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h15,18,21,33,53H,4-14,16-17,19-20,22-32,34-52H2,1-3H3/b18-15-,33-21-
• InChIKey: FONGWXFDOPHOKM-CNVMLTLESA-N
• XLogP: 17.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.44
LogP ≤ 5	17.93
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-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate (CID 138154085) is [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

The InChIKey is FONGWXFDOPHOKM-CNVMLTLESA-N. The full InChI is InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h15,18,21,33,53H,4-14,16-17,19-20,22-32,34-52H2,1-3H3/b18-15-,33-21-.

What are the key properties of [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate?

[2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate has a molecular weight of 873.44 g/mol, XLogP of 17.93, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-octadecanoyloxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 138154085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).