[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate

C41H75O8P — CID 134722030

About [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate

[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate (PubChem CID 134722030) has the molecular formula C41H75O8P and a molecular weight of 727.02 g/mol. Its IUPAC name is [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate
• PubChem CID: 134722030
• Molecular Formula: C41H75O8P
• Molecular Weight: 727.02 g/mol
• Exact Mass: 726.52
• IUPAC Name: [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h13-16,18,21,39H,3-12,17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b15-13+,16-14+,21-18+/t39-/m1/s1
• InChIKey: BQXCCDCDAWSFLN-SWPBKBHQSA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate?

The IUPAC name of [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate (CID 134722030) is [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate.

What is the SMILES notation for [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate?

The canonical SMILES for [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate is CCCCCC/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/CCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate?

The InChIKey is BQXCCDCDAWSFLN-SWPBKBHQSA-N. The full InChI is InChI=1S/C41H75O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h13-16,18,21,39H,3-12,17,19-20,22-38H2,1-2H3,(H2,44,45,46)/b15-13+,16-14+,21-18+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate?

[(2R)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate 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)-2-[(9E,11E)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropyl] (E)-icos-13-enoate is sourced from PubChem (CID 134722030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).