[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

C37H61O9P — CID 156966177

About [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 156966177) has the molecular formula C37H61O9P and a molecular weight of 680.86 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 156966177
• Molecular Formula: C37H61O9P
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.41
• IUPAC Name: [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C37H61O9P/c1-3-5-7-9-11-13-14-15-16-18-19-21-24-28-34(38)29-25-23-27-30-36(39)44-32-35(33-45-47(41,42)43)46-37(40)31-26-22-20-17-12-10-8-6-4-2/h5,7,11,13,15-16,19,21,23-25,28,34-35,38H,3-4,6,8-10,12,14,17-18,20,22,26-27,29-33H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,16-15-,21-19-,25-23-,28-24-/t34?,35-/m1/s1
• InChIKey: PUHOBDKBYNXRAN-OONNTHHUSA-N
• XLogP: 8.92
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 156966177) is [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The InChIKey is PUHOBDKBYNXRAN-OONNTHHUSA-N. The full InChI is InChI=1S/C37H61O9P/c1-3-5-7-9-11-13-14-15-16-18-19-21-24-28-34(38)29-25-23-27-30-36(39)44-32-35(33-45-47(41,42)43)46-37(40)31-26-22-20-17-12-10-8-6-4-2/h5,7,11,13,15-16,19,21,23-25,28,34-35,38H,3-4,6,8-10,12,14,17-18,20,22,26-27,29-33H2,1-2H3,(H2,41,42,43)/b7-5-,13-11-,16-15-,21-19-,25-23-,28-24-/t34?,35-/m1/s1.

What are the key properties of [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 680.86 g/mol, XLogP of 8.92, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 156966177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).