[1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate

C59H108O6 — CID 138140210

About [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate

[1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate (PubChem CID 138140210) has the molecular formula C59H108O6 and a molecular weight of 913.51 g/mol. Its IUPAC name is [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 138140210
• Molecular Formula: C59H108O6
• Molecular Weight: 913.51 g/mol
• Exact Mass: 912.81
• IUPAC Name: [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,26,28,30,32,56H,4-14,16-17,19-25,27,29,31,33-55H2,1-3H3/b18-15-,28-26-,32-30-
• InChIKey: CXULMKFMEGKFER-FIIFHCQWSA-N
• XLogP: 18.88
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.51
LogP ≤ 5	18.88
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 [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate (CID 138140210) is [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is CXULMKFMEGKFER-FIIFHCQWSA-N. The full InChI is InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15,18,26,28,30,32,56H,4-14,16-17,19-25,27,29,31,33-55H2,1-3H3/b18-15-,28-26-,32-30-.

What are the key properties of [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate?

[1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate has a molecular weight of 913.51 g/mol, XLogP of 18.88, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(9Z,11Z)-henicosa-9,11-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 138140210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).