[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate

C61H110O6 — CID 165243984

About [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate (PubChem CID 165243984) has the molecular formula C61H110O6 and a molecular weight of 939.54 g/mol. Its IUPAC name is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate
• PubChem CID: 165243984
• Molecular Formula: C61H110O6
• Molecular Weight: 939.54 g/mol
• Exact Mass: 938.83
• IUPAC Name: [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h18,20-21,23,27,29,32-33,58H,4-17,19,22,24-26,28,30-31,34-57H2,1-3H3/b21-18-,23-20-,32-27-,33-29-
• InChIKey: KRLMSPIEQRDFEP-WAFISEDESA-N
• XLogP: 19.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.54
LogP ≤ 5	19.43
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 [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate?

The IUPAC name of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate (CID 165243984) is [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate?

The canonical SMILES for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate?

The InChIKey is KRLMSPIEQRDFEP-WAFISEDESA-N. The full InChI is InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h18,20-21,23,27,29,32-33,58H,4-17,19,22,24-26,28,30-31,34-57H2,1-3H3/b21-18-,23-20-,32-27-,33-29-.

What are the key properties of [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate?

[2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate has a molecular weight of 939.54 g/mol, XLogP of 19.43, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate is sourced from PubChem (CID 165243984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).