[(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

C43H73O8P — CID 134723350

About [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate

[(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134723350) has the molecular formula C43H73O8P and a molecular weight of 749.02 g/mol. Its IUPAC name is [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134723350
• Molecular Formula: C43H73O8P
• Molecular Weight: 749.02 g/mol
• Exact Mass: 748.50
• IUPAC Name: [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C43H73O8P/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/h11,13,17-20,23-26,30,32,41H,3-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/b13-11+,19-17+,20-18+,25-23+,26-24+,32-30+/t41-/m1/s1
• InChIKey: CCPZNYWEFGFREZ-RGQPVEIFSA-N
• XLogP: 12.29
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.02
LogP ≤ 5	12.29
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-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134723350) is [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is CCPZNYWEFGFREZ-RGQPVEIFSA-N. The full InChI is InChI=1S/C43H73O8P/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/h11,13,17-20,23-26,30,32,41H,3-10,12,14-16,21-22,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/b13-11+,19-17+,20-18+,25-23+,26-24+,32-30+/t41-/m1/s1.

What are the key properties of [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 749.02 g/mol, XLogP of 12.29, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134723350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).