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

C35H57O9P — CID 156966074

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

[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (PubChem CID 156966074) has the molecular formula C35H57O9P and a molecular weight of 652.81 g/mol. Its IUPAC name is [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
• PubChem CID: 156966074
• Molecular Formula: C35H57O9P
• Molecular Weight: 652.81 g/mol
• Exact Mass: 652.37
• IUPAC Name: [(2R)-2-decanoyloxy-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)CCCCCCCCC
• InChI: InChI=1S/C35H57O9P/c1-3-5-7-9-11-12-13-14-15-16-18-19-22-26-32(36)27-23-21-25-28-34(37)42-30-33(31-43-45(39,40)41)44-35(38)29-24-20-17-10-8-6-4-2/h5,7,11-12,14-15,18-19,21-23,26,32-33,36H,3-4,6,8-10,13,16-17,20,24-25,27-31H2,1-2H3,(H2,39,40,41)/b7-5-,12-11-,15-14-,19-18-,23-21-,26-22-/t32?,33-/m1/s1
• InChIKey: HVWRTDRQFSGFDP-PPEGXNPVSA-N
• XLogP: 8.14
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	8.14
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-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate (CID 156966074) is [(2R)-2-decanoyloxy-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-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-2-decanoyloxy-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)CCCCCCCCC.

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

The InChIKey is HVWRTDRQFSGFDP-PPEGXNPVSA-N. The full InChI is InChI=1S/C35H57O9P/c1-3-5-7-9-11-12-13-14-15-16-18-19-22-26-32(36)27-23-21-25-28-34(37)42-30-33(31-43-45(39,40)41)44-35(38)29-24-20-17-10-8-6-4-2/h5,7,11-12,14-15,18-19,21-23,26,32-33,36H,3-4,6,8-10,13,16-17,20,24-25,27-31H2,1-2H3,(H2,39,40,41)/b7-5-,12-11-,15-14-,19-18-,23-21-,26-22-/t32?,33-/m1/s1.

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

[(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate has a molecular weight of 652.81 g/mol, XLogP of 8.14, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-decanoyloxy-3-phosphonooxypropyl] (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate is sourced from PubChem (CID 156966074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).