[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate

C50H86O6 — CID 138215991

About [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate (PubChem CID 138215991) has the molecular formula C50H86O6 and a molecular weight of 783.23 g/mol. Its IUPAC name is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate
• PubChem CID: 138215991
• Molecular Formula: C50H86O6
• Molecular Weight: 783.23 g/mol
• Exact Mass: 782.64
• IUPAC Name: [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C50H86O6/c1-4-7-10-13-16-19-22-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,26,29,47H,4-6,8-9,11-12,14,17,20-21,23-25,27-28,30-46H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,29-26-
• InChIKey: MYVPNZDJFWOYHD-HUFIJHRMSA-N
• XLogP: 14.92
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.23
LogP ≤ 5	14.92
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)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The IUPAC name of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate (CID 138215991) is [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate.

What is the SMILES notation for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The canonical SMILES for [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC/C=C\CCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

The InChIKey is MYVPNZDJFWOYHD-HUFIJHRMSA-N. The full InChI is InChI=1S/C50H86O6/c1-4-7-10-13-16-19-22-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,15-16,18-19,22,26,29,47H,4-6,8-9,11-12,14,17,20-21,23-25,27-28,30-46H2,1-3H3/b10-7-,16-13-,18-15-,22-19-,29-26-.

What are the key properties of [2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate?

[2-[(Z)-hexadec-7-enoyl]oxy-3-[(Z)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate has a molecular weight of 783.23 g/mol, XLogP of 14.92, 41 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)-tridec-8-enoyl]oxypropyl] (11Z,13Z,15Z)-octadeca-11,13,15-trienoate is sourced from PubChem (CID 138215991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).