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

C58H100O6 — CID 138248400

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

[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138248400) has the molecular formula C58H100O6 and a molecular weight of 893.43 g/mol. Its IUPAC name is [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138248400
• Molecular Formula: C58H100O6
• Molecular Weight: 893.43 g/mol
• Exact Mass: 892.75
• IUPAC Name: [2-nonadecanoyloxy-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)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h10,13,16,18-19,21-22,25,27,29-30,32,55H,4-9,11-12,14-15,17,20,23-24,26,28,31,33-54H2,1-3H3/b13-10-,19-16-,21-18-,25-22-,29-27-,32-30-
• InChIKey: QVXBKCOCMQZBIL-HYOGPACVSA-N
• XLogP: 17.82
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.43
LogP ≤ 5	17.82
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-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138248400) is [2-nonadecanoyloxy-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-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-nonadecanoyloxy-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)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is QVXBKCOCMQZBIL-HYOGPACVSA-N. The full InChI is InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h10,13,16,18-19,21-22,25,27,29-30,32,55H,4-9,11-12,14-15,17,20,23-24,26,28,31,33-54H2,1-3H3/b13-10-,19-16-,21-18-,25-22-,29-27-,32-30-.

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

[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 893.43 g/mol, XLogP of 17.82, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138248400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).