[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C41H79O7P — CID 52929617

About [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 52929617) has the molecular formula C41H79O7P and a molecular weight of 715.05 g/mol. Its IUPAC name is [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 52929617
• Molecular Formula: C41H79O7P
• Molecular Weight: 715.05 g/mol
• Exact Mass: 714.56
• IUPAC Name: [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H79O7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-46-38-40(39-47-49(43,44)45)48-41(42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,40H,3-11,13,15-17,19-21,23-39H2,1-2H3,(H2,43,44,45)/b14-12-,22-18-/t40-/m1/s1
• InChIKey: FRBXMJICGWPYMN-VXEVEGRYSA-N
• XLogP: 12.88
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.05
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	2
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 [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 52929617) is [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is FRBXMJICGWPYMN-VXEVEGRYSA-N. The full InChI is InChI=1S/C41H79O7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-46-38-40(39-47-49(43,44)45)48-41(42)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,40H,3-11,13,15-17,19-21,23-39H2,1-2H3,(H2,43,44,45)/b14-12-,22-18-/t40-/m1/s1.

What are the key properties of [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 715.05 g/mol, XLogP of 12.88, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 52929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).