[2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

C54H94O6 — CID 138150195

About [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate

[2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (PubChem CID 138150195) has the molecular formula C54H94O6 and a molecular weight of 839.34 g/mol. Its IUPAC name is [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• PubChem CID: 138150195
• Molecular Formula: C54H94O6
• Molecular Weight: 839.34 g/mol
• Exact Mass: 838.71
• IUPAC Name: [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-20,23-24,26,51H,4-6,8-9,11-14,17,21-22,25,27-50H2,1-3H3/b10-7-,18-15-,19-16-,23-20-,26-24-
• InChIKey: FCRANNLGIFHTJC-YZXCXJHWSA-N
• XLogP: 16.48
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.34
LogP ≤ 5	16.48
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The IUPAC name of [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate (CID 138150195) is [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate.

What is the SMILES notation for [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The canonical SMILES for [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

The InChIKey is FCRANNLGIFHTJC-YZXCXJHWSA-N. The full InChI is InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-24-26-28-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-20,23-24,26,51H,4-6,8-9,11-14,17,21-22,25,27-50H2,1-3H3/b10-7-,18-15-,19-16-,23-20-,26-24-.

What are the key properties of [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate?

[2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate has a molecular weight of 839.34 g/mol, XLogP of 16.48, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-nonadeca-10,13,16-trienoate is sourced from PubChem (CID 138150195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).