[2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate

C75H142O6 — CID 165257279

About [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate

[2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate (PubChem CID 165257279) has the molecular formula C75H142O6 and a molecular weight of 1139.95 g/mol. Its IUPAC name is [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate.

Molecular Properties

• Compound Name: [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate
• PubChem CID: 165257279
• Molecular Formula: C75H142O6
• Molecular Weight: 1139.95 g/mol
• Exact Mass: 1139.08
• IUPAC Name: [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H142O6/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/h12,15,21,24,72H,4-11,13-14,16-20,22-23,25-71H2,1-3H3/b15-12-,24-21-
• InChIKey: MSRDLMNJAKJVCV-GRGWYUSKSA-N
• XLogP: 25.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.95
LogP ≤ 5	25.34
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-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

The IUPAC name of [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate (CID 165257279) is [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate.

What is the SMILES notation for [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

The canonical SMILES for [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

The InChIKey is MSRDLMNJAKJVCV-GRGWYUSKSA-N. The full InChI is InChI=1S/C75H142O6/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/h12,15,21,24,72H,4-11,13-14,16-20,22-23,25-71H2,1-3H3/b15-12-,24-21-.

What are the key properties of [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

[2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate has a molecular weight of 1139.95 g/mol, XLogP of 25.34, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexacosanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate is sourced from PubChem (CID 165257279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).