[2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate

C66H122O6 — CID 165203895

About [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate

[2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate (PubChem CID 165203895) has the molecular formula C66H122O6 and a molecular weight of 1011.70 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate
• PubChem CID: 165203895
• Molecular Formula: C66H122O6
• Molecular Weight: 1011.70 g/mol
• Exact Mass: 1010.92
• IUPAC Name: [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-29-26-23-20-17-14-11-8-5-2/h21,24,30-32,37,63H,4-20,22-23,25-29,33-36,38-62H2,1-3H3/b24-21-,32-31-,37-30-
• InChIKey: DOBRUHPDGUKCPM-WQLKYMHUSA-N
• XLogP: 21.61
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.70
LogP ≤ 5	21.61
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-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate?

The IUPAC name of [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate (CID 165203895) is [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate?

The InChIKey is DOBRUHPDGUKCPM-WQLKYMHUSA-N. The full InChI is InChI=1S/C66H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-29-26-23-20-17-14-11-8-5-2/h21,24,30-32,37,63H,4-20,22-23,25-29,33-36,38-62H2,1-3H3/b24-21-,32-31-,37-30-.

What are the key properties of [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate?

[2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate has a molecular weight of 1011.70 g/mol, XLogP of 21.61, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-icosanoyloxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165203895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).