[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C55H92O6 — CID 138126998

About [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138126998) has the molecular formula C55H92O6 and a molecular weight of 849.33 g/mol. Its IUPAC name is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138126998
• Molecular Formula: C55H92O6
• Molecular Weight: 849.33 g/mol
• Exact Mass: 848.69
• IUPAC Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h10,13,16,18-19,21-22,25-30,34,52H,4-9,11-12,14-15,17,20,23-24,31-33,35-51H2,1-3H3/b13-10-,19-16-,21-18-,25-22-,27-26-,29-28-,34-30-
• InChIKey: BIWLGAKLRSDJIH-VDSKKHBNSA-N
• XLogP: 16.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.33
LogP ≤ 5	16.42
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-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138126998) is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CCC/C=C\C=C/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is BIWLGAKLRSDJIH-VDSKKHBNSA-N. The full InChI is InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h10,13,16,18-19,21-22,25-30,34,52H,4-9,11-12,14-15,17,20,23-24,31-33,35-51H2,1-3H3/b13-10-,19-16-,21-18-,25-22-,27-26-,29-28-,34-30-.

What are the key properties of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 849.33 g/mol, XLogP of 16.42, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138126998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).