[3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

C61H106O6 — CID 138223773

About [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate

[3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (PubChem CID 138223773) has the molecular formula C61H106O6 and a molecular weight of 935.51 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• PubChem CID: 138223773
• Molecular Formula: C61H106O6
• Molecular Weight: 935.51 g/mol
• Exact Mass: 934.80
• IUPAC Name: [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h17,20,26,28-30,32-34,37,43,46,58H,4-16,18-19,21-25,27,31,35-36,38-42,44-45,47-57H2,1-3H3/b20-17-,29-26-,30-28-,33-32-,37-34-,46-43-
• InChIKey: NXLZYRDADQYJIG-XSTZRCFASA-N
• XLogP: 18.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.51
LogP ≤ 5	18.99
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate (CID 138223773) is [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate.

What is the SMILES notation for [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The canonical SMILES for [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

The InChIKey is NXLZYRDADQYJIG-XSTZRCFASA-N. The full InChI is InChI=1S/C61H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h17,20,26,28-30,32-34,37,43,46,58H,4-16,18-19,21-25,27,31,35-36,38-42,44-45,47-57H2,1-3H3/b20-17-,29-26-,30-28-,33-32-,37-34-,46-43-.

What are the key properties of [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate?

[3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate has a molecular weight of 935.51 g/mol, XLogP of 18.99, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (9Z,11Z)-henicosa-9,11-dienoate is sourced from PubChem (CID 138223773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).