[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

C62H104O6 — CID 165236317

About [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (PubChem CID 165236317) has the molecular formula C62H104O6 and a molecular weight of 945.51 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• PubChem CID: 165236317
• Molecular Formula: C62H104O6
• Molecular Weight: 945.51 g/mol
• Exact Mass: 944.78
• IUPAC Name: [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-37-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-25,27,29-30,32-33,35,38,59H,4-6,8-9,11,13-14,17-18,20,22-23,26,28,31,34,36-37,39-58H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,30-29-,33-32-,38-35-
• InChIKey: JNGYVFBECWMYNW-XFDVBWSNSA-N
• XLogP: 18.93
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.51
LogP ≤ 5	18.93
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] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (CID 165236317) is [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The InChIKey is JNGYVFBECWMYNW-XFDVBWSNSA-N. The full InChI is InChI=1S/C62H104O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-37-26-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,21,24-25,27,29-30,32-33,35,38,59H,4-6,8-9,11,13-14,17-18,20,22-23,26,28,31,34,36-37,39-58H2,1-3H3/b10-7-,15-12-,19-16-,24-21-,27-25-,30-29-,33-32-,38-35-.

What are the key properties of [2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate has a molecular weight of 945.51 g/mol, XLogP of 18.93, 50 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] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is sourced from PubChem (CID 165236317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).