[3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate

C60H104O6 — CID 138134829

About [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate

[3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate (PubChem CID 138134829) has the molecular formula C60H104O6 and a molecular weight of 921.49 g/mol. Its IUPAC name is [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138134829
• Molecular Formula: C60H104O6
• Molecular Weight: 921.49 g/mol
• Exact Mass: 920.78
• IUPAC Name: [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,31-34,36-37,42,45,57H,4-16,18-19,21-25,27,29-30,35,38-41,43-44,46-56H2,1-3H3/b20-17-,28-26-,32-31-,36-33-,37-34-,45-42-
• InChIKey: CGZHBEWFUAIYBK-CBKGXUKISA-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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate?

The IUPAC name of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate (CID 138134829) is [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate.

What is the SMILES notation for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate?

The canonical SMILES for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate?

The InChIKey is CGZHBEWFUAIYBK-CBKGXUKISA-N. The full InChI is InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,31-34,36-37,42,45,57H,4-16,18-19,21-25,27,29-30,35,38-41,43-44,46-56H2,1-3H3/b20-17-,28-26-,32-31-,36-33-,37-34-,45-42-.

What are the key properties of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate?

[3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate 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 [3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138134829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).