[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate

C75H134O6 — CID 165203617

About [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate

[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate (PubChem CID 165203617) has the molecular formula C75H134O6 and a molecular weight of 1131.89 g/mol. Its IUPAC name is [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate
• PubChem CID: 165203617
• Molecular Formula: C75H134O6
• Molecular Weight: 1131.89 g/mol
• Exact Mass: 1131.02
• IUPAC Name: [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-40-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,34,40,45,48,54,57,72H,4-7,9-10,12-16,18-19,21-25,27-28,30-33,35-39,41-44,46-47,49-53,55-56,58-71H2,1-3H3/b11-8-,20-17-,29-26-,40-34-,48-45-,57-54-
• InChIKey: DMWOXXPXYNEZCX-WJADQPEVSA-N
• XLogP: 24.45
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.89
LogP ≤ 5	24.45
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 [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate?

The IUPAC name of [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate (CID 165203617) is [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate?

The InChIKey is DMWOXXPXYNEZCX-WJADQPEVSA-N. The full InChI is InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-41-42-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-43-40-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,34,40,45,48,54,57,72H,4-7,9-10,12-16,18-19,21-25,27-28,30-33,35-39,41-44,46-47,49-53,55-56,58-71H2,1-3H3/b11-8-,20-17-,29-26-,40-34-,48-45-,57-54-.

What are the key properties of [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate?

[3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate has a molecular weight of 1131.89 g/mol, XLogP of 24.45, 65 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-nonadecanoyloxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165203617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).