[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C52H88O6 — CID 138266543

About [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138266543) has the molecular formula C52H88O6 and a molecular weight of 809.27 g/mol. Its IUPAC name is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138266543
• Molecular Formula: C52H88O6
• Molecular Weight: 809.27 g/mol
• Exact Mass: 808.66
• IUPAC Name: [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C52H88O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-26-24-22-20-17-14-11-8-5-2/h9,12,18,20,22,25,27-28,30,32,38,41,49H,4-8,10-11,13-17,19,21,23-24,26,29,31,33-37,39-40,42-48H2,1-3H3/b12-9-,22-20-,27-25-,30-28-,32-18-,41-38-
• InChIKey: SZFXMZPYPHPTIZ-IHMCLNAWSA-N
• XLogP: 15.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.27
LogP ≤ 5	15.47
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 [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138266543) is [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is CC/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The InChIKey is SZFXMZPYPHPTIZ-IHMCLNAWSA-N. The full InChI is InChI=1S/C52H88O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-26-24-22-20-17-14-11-8-5-2/h9,12,18,20,22,25,27-28,30,32,38,41,49H,4-8,10-11,13-17,19,21,23-24,26,29,31,33-37,39-40,42-48H2,1-3H3/b12-9-,22-20-,27-25-,30-28-,32-18-,41-38-.

What are the key properties of [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

[3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate has a molecular weight of 809.27 g/mol, XLogP of 15.47, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z,6Z,9Z)-dodeca-3,6,9-trienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138266543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).