[(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C41H67O9P — CID 156967289

About [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 156967289) has the molecular formula C41H67O9P and a molecular weight of 734.95 g/mol. Its IUPAC name is [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 156967289
• Molecular Formula: C41H67O9P
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.45
• IUPAC Name: [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC
• InChI: InChI=1S/C41H67O9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(43)48-36-39(37-49-51(45,46)47)50-41(44)35-31-27-24-21-18-15-16-19-22-25-29-33-38(42)32-28-6-4-2/h10-13,15-16,21-22,24-25,29,33,39H,3-9,14,17-20,23,26-28,30-32,34-37H2,1-2H3,(H2,45,46,47)/b11-10-,13-12-,16-15-,24-21-,25-22-,33-29+/t39-/m1/s1
• InChIKey: WBORRDQEXCVINB-TWWIWPFSSA-N
• XLogP: 10.69
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 156967289) is [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC.

What is the InChIKey of [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is WBORRDQEXCVINB-TWWIWPFSSA-N. The full InChI is InChI=1S/C41H67O9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(43)48-36-39(37-49-51(45,46)47)50-41(44)35-31-27-24-21-18-15-16-19-22-25-29-33-38(42)32-28-6-4-2/h10-13,15-16,21-22,24-25,29,33,39H,3-9,14,17-20,23,26-28,30-32,34-37H2,1-2H3,(H2,45,46,47)/b11-10-,13-12-,16-15-,24-21-,25-22-,33-29+/t39-/m1/s1.

What are the key properties of [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

[(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 734.95 g/mol, XLogP of 10.69, 34 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(9Z,11Z)-octadeca-9,11-dienoyl]oxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156967289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).