[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate

C43H79O8P — CID 134743920

About [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate (PubChem CID 134743920) has the molecular formula C43H79O8P and a molecular weight of 755.07 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate
• PubChem CID: 134743920
• Molecular Formula: C43H79O8P
• Molecular Weight: 755.07 g/mol
• Exact Mass: 754.55
• IUPAC Name: [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26,30,32,41H,3-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/b20-18+,26-24+,32-30+/t41-/m1/s1
• InChIKey: KIYONNBCOVVBLQ-FHIDDCNYSA-N
• XLogP: 12.96
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.07
LogP ≤ 5	12.96
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-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate?

The IUPAC name of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate (CID 134743920) is [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate?

The InChIKey is KIYONNBCOVVBLQ-FHIDDCNYSA-N. The full InChI is InChI=1S/C43H79O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,24,26,30,32,41H,3-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/b20-18+,26-24+,32-30+/t41-/m1/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate?

[(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate has a molecular weight of 755.07 g/mol, XLogP of 12.96, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] icosanoate is sourced from PubChem (CID 134743920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).