[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

C38H65O9P — CID 156966561

About [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 156966561) has the molecular formula C38H65O9P and a molecular weight of 696.90 g/mol. Its IUPAC name is [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 156966561
• Molecular Formula: C38H65O9P
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.44
• IUPAC Name: [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C38H65O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-35(39)30-28-32-37(40)45-33-36(34-46-48(42,43)44)47-38(41)31-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,26,29,36H,3-10,12,14-16,19-21,23,25,27-28,30-34H2,1-2H3,(H2,42,43,44)/b13-11-,18-17-,24-22-,29-26+/t36-/m1/s1
• InChIKey: IQYMJKOOPBIBSR-SUTUFZQDSA-N
• XLogP: 9.97
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	9.97
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)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 156966561) is [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The InChIKey is IQYMJKOOPBIBSR-SUTUFZQDSA-N. The full InChI is InChI=1S/C38H65O9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-35(39)30-28-32-37(40)45-33-36(34-46-48(42,43)44)47-38(41)31-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,22,24,26,29,36H,3-10,12,14-16,19-21,23,25,27-28,30-34H2,1-2H3,(H2,42,43,44)/b13-11-,18-17-,24-22-,29-26+/t36-/m1/s1.

What are the key properties of [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 696.90 g/mol, XLogP of 9.97, 33 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156966561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).