[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate

C75H134O6 — CID 165307647

About [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate (PubChem CID 165307647) has the molecular formula C75H134O6 and a molecular weight of 1131.89 g/mol. Its IUPAC name is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate.

Molecular Properties

• Compound Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate
• PubChem CID: 165307647
• Molecular Formula: C75H134O6
• Molecular Weight: 1131.89 g/mol
• Exact Mass: 1131.02
• IUPAC Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-44-42-39-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,23,26,30,32,39,42,49,52,72H,4-8,10-11,13-17,19-20,22,24-25,27-29,31,33-38,40-41,43-48,50-51,53-71H2,1-3H3/b12-9-,21-18-,26-23-,32-30-,42-39-,52-49-
• InChIKey: VDUBEXAQAVXQPT-TWZZVOIZSA-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 [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate?

The IUPAC name of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate (CID 165307647) is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate.

What is the SMILES notation for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate?

The canonical SMILES for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate?

The InChIKey is VDUBEXAQAVXQPT-TWZZVOIZSA-N. The full InChI is InChI=1S/C75H134O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-46-44-42-39-34-32-30-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,23,26,30,32,39,42,49,52,72H,4-8,10-11,13-17,19-20,22,24-25,27-29,31,33-38,40-41,43-48,50-51,53-71H2,1-3H3/b12-9-,21-18-,26-23-,32-30-,42-39-,52-49-.

What are the key properties of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate?

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate 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 [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] triacontanoate is sourced from PubChem (CID 165307647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).