[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate

C74H138O6 — CID 165209626

About [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate

[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate (PubChem CID 165209626) has the molecular formula C74H138O6 and a molecular weight of 1123.91 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate
• PubChem CID: 165209626
• Molecular Formula: C74H138O6
• Molecular Weight: 1123.91 g/mol
• Exact Mass: 1123.05
• IUPAC Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H138O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-49-26-23-20-17-14-11-8-5-2/h12,15,21,24,28-29,71H,4-11,13-14,16-20,22-23,25-27,30-70H2,1-3H3/b15-12-,24-21-,29-28-
• InChIKey: FLHIGNFFHARHJQ-LITVPARCSA-N
• XLogP: 24.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.91
LogP ≤ 5	24.73
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-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate (CID 165209626) is [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate?

The InChIKey is FLHIGNFFHARHJQ-LITVPARCSA-N. The full InChI is InChI=1S/C74H138O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-50-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-49-26-23-20-17-14-11-8-5-2/h12,15,21,24,28-29,71H,4-11,13-14,16-20,22-23,25-27,30-70H2,1-3H3/b15-12-,24-21-,29-28-.

What are the key properties of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate?

[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate has a molecular weight of 1123.91 g/mol, XLogP of 24.73, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (Z)-octatriacont-27-enoate is sourced from PubChem (CID 165209626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).