[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C43H83O7P — CID 52929603

About [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 52929603) has the molecular formula C43H83O7P and a molecular weight of 743.10 g/mol. Its IUPAC name is [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 52929603
• Molecular Formula: C43H83O7P
• Molecular Weight: 743.10 g/mol
• Exact Mass: 742.59
• IUPAC Name: [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-/t42-/m1/s1
• InChIKey: RZQXPTWDEMDRAH-GZHHDXNOSA-N
• XLogP: 13.66
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.10
LogP ≤ 5	13.66
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-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 52929603) is [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is RZQXPTWDEMDRAH-GZHHDXNOSA-N. The full InChI is InChI=1S/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-/t42-/m1/s1.

What are the key properties of [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 743.10 g/mol, XLogP of 13.66, 41 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 52929603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).