[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate

C60H104O6 — CID 138259726

About [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate (PubChem CID 138259726) has the molecular formula C60H104O6 and a molecular weight of 921.49 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate
• PubChem CID: 138259726
• Molecular Formula: C60H104O6
• Molecular Weight: 921.49 g/mol
• Exact Mass: 920.78
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H104O6/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/h11,14-15,17-18,20,23,25,27,29,31,34,57H,4-10,12-13,16,19,21-22,24,26,28,30,32-33,35-56H2,1-3H3/b14-11-,18-15-,20-17-,25-23-,29-27-,34-31-
• InChIKey: SELGCLPQLHLREZ-URPLFSITSA-N
• XLogP: 18.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.49
LogP ≤ 5	18.60
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,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate (CID 138259726) is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate?

The InChIKey is SELGCLPQLHLREZ-URPLFSITSA-N. The full InChI is InChI=1S/C60H104O6/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/h11,14-15,17-18,20,23,25,27,29,31,34,57H,4-10,12-13,16,19,21-22,24,26,28,30,32-33,35-56H2,1-3H3/b14-11-,18-15-,20-17-,25-23-,29-27-,34-31-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate?

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate has a molecular weight of 921.49 g/mol, XLogP of 18.60, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138259726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).