[(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

C43H73O8P — CID 134736215

About [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate

[(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (PubChem CID 134736215) has the molecular formula C43H73O8P and a molecular weight of 749.02 g/mol. Its IUPAC name is [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• PubChem CID: 134736215
• Molecular Formula: C43H73O8P
• Molecular Weight: 749.02 g/mol
• Exact Mass: 748.50
• IUPAC Name: [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,10-14,16-19,23,41H,3-5,7,9,15,20-22,24-40H2,1-2H3,(H2,46,47,48)/b8-6+,12-10+,13-11+,16-14+,19-17+,23-18+/t41-/m1/s1
• InChIKey: HQSJKRKIUMXHON-IFPMBAIISA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate (CID 134736215) is [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

The InChIKey is HQSJKRKIUMXHON-IFPMBAIISA-N. The full InChI is InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,10-14,16-19,23,41H,3-5,7,9,15,20-22,24-40H2,1-2H3,(H2,46,47,48)/b8-6+,12-10+,13-11+,16-14+,19-17+,23-18+/t41-/m1/s1.

What are the key properties of [(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate?

[(2R)-1-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate 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-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13E,16E)-docosa-13,16-dienoate is sourced from PubChem (CID 134736215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).