[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

C60H106O6 — CID 138227817

About [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (PubChem CID 138227817) has the molecular formula C60H106O6 and a molecular weight of 923.50 g/mol. Its IUPAC name is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• PubChem CID: 138227817
• Molecular Formula: C60H106O6
• Molecular Weight: 923.50 g/mol
• Exact Mass: 922.80
• IUPAC Name: [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate
• SMILES: CC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,28,30-31,33,57H,4-8,10-11,13-17,19-20,23-24,26-27,29,32,34-56H2,1-3H3/b12-9-,21-18-,25-22-,30-28-,33-31-
• InChIKey: OJXKKZKMJUYPBJ-JHLXTIKASA-N
• XLogP: 18.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.50
LogP ≤ 5	18.82
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-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The IUPAC name of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate (CID 138227817) is [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate.

What is the SMILES notation for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The canonical SMILES for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is CC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

The InChIKey is OJXKKZKMJUYPBJ-JHLXTIKASA-N. The full InChI is InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,28,30-31,33,57H,4-8,10-11,13-17,19-20,23-24,26-27,29,32,34-56H2,1-3H3/b12-9-,21-18-,25-22-,30-28-,33-31-.

What are the key properties of [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate?

[3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate has a molecular weight of 923.50 g/mol, XLogP of 18.82, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z)-heptadeca-11,14-dienoyl]oxy-2-nonadecanoyloxypropyl] (9Z,11Z,13Z)-henicosa-9,11,13-trienoate is sourced from PubChem (CID 138227817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).