[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate

C75H140O6 — CID 165267366

About [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate (PubChem CID 165267366) has the molecular formula C75H140O6 and a molecular weight of 1137.94 g/mol. Its IUPAC name is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate.

Molecular Properties

• Compound Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate
• PubChem CID: 165267366
• Molecular Formula: C75H140O6
• Molecular Weight: 1137.94 g/mol
• Exact Mass: 1137.06
• IUPAC Name: [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H140O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-42-44-47-50-53-56-59-62-65-68-74(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)69-66-63-60-57-54-51-48-45-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h23,26,32,34,38,41,72H,4-22,24-25,27-31,33,35-37,39-40,42-71H2,1-3H3/b26-23-,34-32-,41-38-
• InChIKey: OGQABIYLSLINQR-OKEZOAGWSA-N
• XLogP: 25.12
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.94
LogP ≤ 5	25.12
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-nonadecanoyloxypropyl] heptacosanoate?

The IUPAC name of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate (CID 165267366) is [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate.

What is the SMILES notation for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate?

The canonical SMILES for [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate?

The InChIKey is OGQABIYLSLINQR-OKEZOAGWSA-N. The full InChI is InChI=1S/C75H140O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-42-44-47-50-53-56-59-62-65-68-74(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)69-66-63-60-57-54-51-48-45-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h23,26,32,34,38,41,72H,4-22,24-25,27-31,33,35-37,39-40,42-71H2,1-3H3/b26-23-,34-32-,41-38-.

What are the key properties of [2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate?

[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate has a molecular weight of 1137.94 g/mol, XLogP of 25.12, 68 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-nonadecanoyloxypropyl] heptacosanoate is sourced from PubChem (CID 165267366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).