[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate

C74H140O6 — CID 165195552

About [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate (PubChem CID 165195552) has the molecular formula C74H140O6 and a molecular weight of 1125.93 g/mol. Its IUPAC name is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate
• PubChem CID: 165195552
• Molecular Formula: C74H140O6
• Molecular Weight: 1125.93 g/mol
• Exact Mass: 1125.06
• IUPAC Name: [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H140O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-26-23-20-17-14-11-8-5-2/h17,20,26,47,71H,4-16,18-19,21-25,27-46,48-70H2,1-3H3/b20-17-,47-26-
• InChIKey: CHHBUETWHUCTPF-WJXUBGGZSA-N
• XLogP: 24.95
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.93
LogP ≤ 5	24.95
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate?

The IUPAC name of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate (CID 165195552) is [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate.

What is the SMILES notation for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate?

The canonical SMILES for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate?

The InChIKey is CHHBUETWHUCTPF-WJXUBGGZSA-N. The full InChI is InChI=1S/C74H140O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-26-23-20-17-14-11-8-5-2/h17,20,26,47,71H,4-16,18-19,21-25,27-46,48-70H2,1-3H3/b20-17-,47-26-.

What are the key properties of [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate?

[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate has a molecular weight of 1125.93 g/mol, XLogP of 24.95, 68 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] octatriacontanoate is sourced from PubChem (CID 165195552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).