[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

C40H67O8P — CID 138292952

About [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 138292952) has the molecular formula C40H67O8P and a molecular weight of 706.94 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 138292952
• Molecular Formula: C40H67O8P
• Molecular Weight: 706.94 g/mol
• Exact Mass: 706.46
• IUPAC Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C40H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,25,27,38H,3-5,7,9-11,16-17,22-24,26,28-37H2,1-2H3,(H2,43,44,45)/b8-6-,14-12-,15-13-,20-18-,21-19-,27-25-
• InChIKey: WXNFGAHOMWVMRS-OSZBAUSASA-N
• XLogP: 11.12
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.94
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 138292952) is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)O.

What is the InChIKey of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is WXNFGAHOMWVMRS-OSZBAUSASA-N. The full InChI is InChI=1S/C40H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(41)46-36-38(37-47-49(43,44)45)48-40(42)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,25,27,38H,3-5,7,9-11,16-17,22-24,26,28-37H2,1-2H3,(H2,43,44,45)/b8-6-,14-12-,15-13-,20-18-,21-19-,27-25-.

What are the key properties of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate?

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 706.94 g/mol, XLogP of 11.12, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 138292952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).