[2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate

C50H82O6 — CID 138276380

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

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate (PubChem CID 138276380) has the molecular formula C50H82O6 and a molecular weight of 779.20 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
• PubChem CID: 138276380
• Molecular Formula: C50H82O6
• Molecular Weight: 779.20 g/mol
• Exact Mass: 778.61
• IUPAC Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C50H82O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,13,15-20,22,24-26,29,47H,4-6,8-9,11-12,14,21,23,27-28,30-46H2,1-3H3/b10-7-,16-13-,18-15-,20-17-,22-19-,25-24-,29-26-
• InChIKey: UXWFJKAUERVIBD-IRBVHSLBSA-N
• XLogP: 14.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.20
LogP ≤ 5	14.47
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)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate?

The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate (CID 138276380) is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate.

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

The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCCC.

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

The InChIKey is UXWFJKAUERVIBD-IRBVHSLBSA-N. The full InChI is InChI=1S/C50H82O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,13,15-20,22,24-26,29,47H,4-6,8-9,11-12,14,21,23,27-28,30-46H2,1-3H3/b10-7-,16-13-,18-15-,20-17-,22-19-,25-24-,29-26-.

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

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate has a molecular weight of 779.20 g/mol, XLogP of 14.47, 39 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoate is sourced from PubChem (CID 138276380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).