[(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C36H61O9P — CID 156970210

About [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 156970210) has the molecular formula C36H61O9P and a molecular weight of 668.85 g/mol. Its IUPAC name is [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 156970210
• Molecular Formula: C36H61O9P
• Molecular Weight: 668.85 g/mol
• Exact Mass: 668.41
• IUPAC Name: [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C36H61O9P/c1-4-6-26-33(37)27-22-18-13-11-9-7-8-10-12-14-19-23-28-35(38)43-30-34(31-44-46(40,41)42)45-36(39)29-24-20-16-15-17-21-25-32(3)5-2/h6-8,11-14,18,22,26,32-34,37H,4-5,9-10,15-17,19-21,23-25,27-31H2,1-3H3,(H2,40,41,42)/b8-7-,13-11-,14-12-,22-18+,26-6-/t32?,33?,34-/m1/s1
• InChIKey: OWKPYMRGTBVUGE-PLUYOSPRSA-N
• XLogP: 8.61
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.85
LogP ≤ 5	8.61
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-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The IUPAC name of [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 156970210) is [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

What is the SMILES notation for [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The canonical SMILES for [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is OWKPYMRGTBVUGE-PLUYOSPRSA-N. The full InChI is InChI=1S/C36H61O9P/c1-4-6-26-33(37)27-22-18-13-11-9-7-8-10-12-14-19-23-28-35(38)43-30-34(31-44-46(40,41)42)45-36(39)29-24-20-16-15-17-21-25-32(3)5-2/h6-8,11-14,18,22,26,32-34,37H,4-5,9-10,15-17,19-21,23-25,27-31H2,1-3H3,(H2,40,41,42)/b8-7-,13-11-,14-12-,22-18+,26-6-/t32?,33?,34-/m1/s1.

What are the key properties of [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 668.85 g/mol, XLogP of 8.61, 29 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(10-methyldodecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 156970210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).