[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

C64H116O6 — CID 165276621

About [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate

[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (PubChem CID 165276621) has the molecular formula C64H116O6 and a molecular weight of 981.63 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• PubChem CID: 165276621
• Molecular Formula: C64H116O6
• Molecular Weight: 981.63 g/mol
• Exact Mass: 980.88
• IUPAC Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-39-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,28-29,61H,4-11,13-14,16-20,23,26-27,30-60H2,1-3H3/b15-12-,24-21-,25-22-,29-28-
• InChIKey: PRSBVYTVWMGGJA-MZMYLDAGSA-N
• XLogP: 20.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.63
LogP ≤ 5	20.60
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] (17Z,20Z)-octacosa-17,20-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate (CID 165276621) is [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

The InChIKey is PRSBVYTVWMGGJA-MZMYLDAGSA-N. The full InChI is InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-40-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-39-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,28-29,61H,4-11,13-14,16-20,23,26-27,30-60H2,1-3H3/b15-12-,24-21-,25-22-,29-28-.

What are the key properties of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate?

[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate has a molecular weight of 981.63 g/mol, XLogP of 20.60, 56 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] (17Z,20Z)-octacosa-17,20-dienoate is sourced from PubChem (CID 165276621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).