[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate

C60H106O6 — CID 138140725

About [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138140725) has the molecular formula C60H106O6 and a molecular weight of 923.50 g/mol. Its IUPAC name is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138140725
• Molecular Formula: C60H106O6
• Molecular Weight: 923.50 g/mol
• Exact Mass: 922.80
• IUPAC Name: [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,21,27-31,34,37,57H,4-14,16-17,19-20,22-26,32-33,35-36,38-56H2,1-3H3/b18-15-,29-27-,30-28-,34-31-,37-21-
• InChIKey: CZKAZBITJYTLGD-ZSACLWTFSA-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 [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate (CID 138140725) is [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is CZKAZBITJYTLGD-ZSACLWTFSA-N. The full InChI is InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,21,27-31,34,37,57H,4-14,16-17,19-20,22-26,32-33,35-36,38-56H2,1-3H3/b18-15-,29-27-,30-28-,34-31-,37-21-.

What are the key properties of [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate 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 [2-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138140725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).