[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

C41H75O8P — CID 134752693

About [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate

[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (PubChem CID 134752693) has the molecular formula C41H75O8P and a molecular weight of 727.02 g/mol. Its IUPAC name is [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• PubChem CID: 134752693
• Molecular Formula: C41H75O8P
• Molecular Weight: 727.02 g/mol
• Exact Mass: 726.52
• IUPAC Name: [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h22,24,28-31,39H,3-21,23,25-27,32-38H2,1-2H3,(H2,44,45,46)/b24-22+,30-28+,31-29+/t39-/m1/s1
• InChIKey: NLERTAGEZXCCEG-SLBKBNKVSA-N
• XLogP: 12.18
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.02
LogP ≤ 5	12.18
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 [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The IUPAC name of [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate (CID 134752693) is [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate.

What is the SMILES notation for [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The canonical SMILES for [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

The InChIKey is NLERTAGEZXCCEG-SLBKBNKVSA-N. The full InChI is InChI=1S/C41H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h22,24,28-31,39H,3-21,23,25-27,32-38H2,1-2H3,(H2,44,45,46)/b24-22+,30-28+,31-29+/t39-/m1/s1.

What are the key properties of [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate?

[(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate has a molecular weight of 727.02 g/mol, XLogP of 12.18, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(E)-octadec-4-enoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E)-icosa-5,8-dienoate is sourced from PubChem (CID 134752693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).