[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

C65H114O6 — CID 138122160

About [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138122160) has the molecular formula C65H114O6 and a molecular weight of 991.62 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138122160
• Molecular Formula: C65H114O6
• Molecular Weight: 991.62 g/mol
• Exact Mass: 990.86
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h17,20,23,26,29-34,36,38,62H,4-16,18-19,21-22,24-25,27-28,35,37,39-61H2,1-3H3/b20-17-,26-23-,32-29-,33-31-,36-30-,38-34-
• InChIKey: ATYLHTOFWVGMQW-HMRJLVNFSA-N
• XLogP: 20.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.62
LogP ≤ 5	20.55
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)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 138122160) is [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is ATYLHTOFWVGMQW-HMRJLVNFSA-N. The full InChI is InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h17,20,23,26,29-34,36,38,62H,4-16,18-19,21-22,24-25,27-28,35,37,39-61H2,1-3H3/b20-17-,26-23-,32-29-,33-31-,36-30-,38-34-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

[2-[(9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 991.62 g/mol, XLogP of 20.55, 55 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)-henicosa-9,11,13,15-tetraenoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138122160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).