[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate

C41H73O8P — CID 134725228

About [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate

[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate (PubChem CID 134725228) has the molecular formula C41H73O8P and a molecular weight of 725.00 g/mol. Its IUPAC name is [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate
• PubChem CID: 134725228
• Molecular Formula: C41H73O8P
• Molecular Weight: 725.00 g/mol
• Exact Mass: 724.50
• IUPAC Name: [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C41H73O8P/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/h12,14,17-19,21,26,28,39H,3-11,13,15-16,20,22-25,27,29-38H2,1-2H3,(H2,44,45,46)/b14-12+,19-17+,21-18+,28-26+/t39-/m1/s1
• InChIKey: CTZIFPVLQHRRDD-PBIMMWMCSA-N
• XLogP: 11.96
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.00
LogP ≤ 5	11.96
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)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate?

The IUPAC name of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate (CID 134725228) is [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate.

What is the SMILES notation for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate?

The canonical SMILES for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate?

The InChIKey is CTZIFPVLQHRRDD-PBIMMWMCSA-N. The full InChI is InChI=1S/C41H73O8P/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/h12,14,17-19,21,26,28,39H,3-11,13,15-16,20,22-25,27,29-38H2,1-2H3,(H2,44,45,46)/b14-12+,19-17+,21-18+,28-26+/t39-/m1/s1.

What are the key properties of [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate?

[(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate has a molecular weight of 725.00 g/mol, XLogP of 11.96, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] (E)-icos-11-enoate is sourced from PubChem (CID 134725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).