[2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate

C52H96O6 — CID 138282067

About [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate

[2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate (PubChem CID 138282067) has the molecular formula C52H96O6 and a molecular weight of 817.33 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate
• PubChem CID: 138282067
• Molecular Formula: C52H96O6
• Molecular Weight: 817.33 g/mol
• Exact Mass: 816.72
• IUPAC Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,49H,4-8,10-11,13-17,19-20,22-48H2,1-3H3/b12-9-,21-18-
• InChIKey: VPFFRKGTJQMACN-LPRUQQNVSA-N
• XLogP: 16.37
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.33
LogP ≤ 5	16.37
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)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate (CID 138282067) is [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate is CC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

The InChIKey is VPFFRKGTJQMACN-LPRUQQNVSA-N. The full InChI is InChI=1S/C52H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h9,12,18,21,49H,4-8,10-11,13-17,19-20,22-48H2,1-3H3/b12-9-,21-18-.

What are the key properties of [2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate?

[2-heptadecanoyloxy-3-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate has a molecular weight of 817.33 g/mol, XLogP of 16.37, 46 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)-pentadeca-9,12-dienoyl]oxypropyl] heptadecanoate is sourced from PubChem (CID 138282067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).