[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate

C56H96O6 — CID 138137262

About [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate (PubChem CID 138137262) has the molecular formula C56H96O6 and a molecular weight of 865.38 g/mol. Its IUPAC name is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate
• PubChem CID: 138137262
• Molecular Formula: C56H96O6
• Molecular Weight: 865.38 g/mol
• Exact Mass: 864.72
• IUPAC Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,20-21,23-24,30,33,36,39,53H,4-8,10-11,13-14,16-17,19,22,25-29,31-32,34-35,37-38,40-52H2,1-3H3/b12-9-,18-15-,23-20-,24-21-,33-30-,39-36-
• InChIKey: COTORNZSFOSVBT-YFFDOIAFSA-N
• XLogP: 17.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.38
LogP ≤ 5	17.03
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 [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate?

The IUPAC name of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate (CID 138137262) is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate.

What is the SMILES notation for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate?

The canonical SMILES for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate?

The InChIKey is COTORNZSFOSVBT-YFFDOIAFSA-N. The full InChI is InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h9,12,15,18,20-21,23-24,30,33,36,39,53H,4-8,10-11,13-14,16-17,19,22,25-29,31-32,34-35,37-38,40-52H2,1-3H3/b12-9-,18-15-,23-20-,24-21-,33-30-,39-36-.

What are the key properties of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate?

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate has a molecular weight of 865.38 g/mol, XLogP of 17.03, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] nonadecanoate is sourced from PubChem (CID 138137262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).