fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid

C22H38FO6P — CID 11698068

About fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid

fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid (PubChem CID 11698068) has the molecular formula C22H38FO6P and a molecular weight of 448.51 g/mol. Its IUPAC name is fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid.

Molecular Properties

• Compound Name: fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid
• PubChem CID: 11698068
• Molecular Formula: C22H38FO6P
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.24
• IUPAC Name: fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)F)OC
• InChI: InChI=1S/C22H38FO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(27-2)20-29-30(23,25)26/h4-5,7-8,10-11,21H,3,6,9,12-20H2,1-2H3,(H,25,26)/b5-4-,8-7-,11-10-
• InChIKey: LUJRKCJIACXZAE-YSTUJMKBSA-N
• XLogP: 6.22
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid?

The IUPAC name of fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid (CID 11698068) is fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid.

What is the SMILES notation for fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid?

The canonical SMILES for fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)F)OC.

What is the InChIKey of fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid?

The InChIKey is LUJRKCJIACXZAE-YSTUJMKBSA-N. The full InChI is InChI=1S/C22H38FO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(27-2)20-29-30(23,25)26/h4-5,7-8,10-11,21H,3,6,9,12-20H2,1-2H3,(H,25,26)/b5-4-,8-7-,11-10-.

What are the key properties of fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid?

fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid has a molecular weight of 448.51 g/mol, XLogP of 6.22, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro-[2-methoxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]phosphinic acid is sourced from PubChem (CID 11698068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).