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

C35H59O9P — CID 156966146

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

[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 156966146) has the molecular formula C35H59O9P and a molecular weight of 654.82 g/mol. Its IUPAC name is [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 156966146
• Molecular Formula: C35H59O9P
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.39
• IUPAC Name: [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCC(=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/C35H59O9P/c1-3-5-7-8-9-13-17-20-24-28-34(37)42-30-33(31-43-45(39,40)41)44-35(38)29-25-21-18-15-12-10-11-14-16-19-23-27-32(36)26-22-6-4-2/h10-11,15-16,18-19,23,27,33H,3-9,12-14,17,20-22,24-26,28-31H2,1-2H3,(H2,39,40,41)/b11-10-,18-15-,19-16-,27-23+/t33-/m1/s1
• InChIKey: JBEUJUYHVALSRY-FEAPNDGOSA-N
• XLogP: 8.80
• TPSA: 136.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	8.80
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-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 156966146) is [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

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

The canonical SMILES for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is CCCCCCCCCCCC(=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-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The InChIKey is JBEUJUYHVALSRY-FEAPNDGOSA-N. The full InChI is InChI=1S/C35H59O9P/c1-3-5-7-8-9-13-17-20-24-28-34(37)42-30-33(31-43-45(39,40)41)44-35(38)29-25-21-18-15-12-10-11-14-16-19-23-27-32(36)26-22-6-4-2/h10-11,15-16,18-19,23,27,33H,3-9,12-14,17,20-22,24-26,28-31H2,1-2H3,(H2,39,40,41)/b11-10-,18-15-,19-16-,27-23+/t33-/m1/s1.

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

[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 654.82 g/mol, XLogP of 8.80, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156966146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).