[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

C38H69O10P — CID 156966556

About [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (PubChem CID 156966556) has the molecular formula C38H69O10P and a molecular weight of 716.93 g/mol. Its IUPAC name is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• PubChem CID: 156966556
• Molecular Formula: C38H69O10P
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.46
• IUPAC Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C38H69O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-35(39)36(40)29-27-31-38(42)48-34(33-47-49(43,44)45)32-46-37(41)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,34-36,39-40H,3-10,12,14-16,18,20-22,24,26-33H2,1-2H3,(H2,43,44,45)/b13-11-,19-17-,25-23-/t34-,35?,36?/m1/s1
• InChIKey: LEOZRYLZKNTUTQ-HPUHONIDSA-N
• XLogP: 8.95
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (CID 156966556) is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The InChIKey is LEOZRYLZKNTUTQ-HPUHONIDSA-N. The full InChI is InChI=1S/C38H69O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-35(39)36(40)29-27-31-38(42)48-34(33-47-49(43,44)45)32-46-37(41)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,34-36,39-40H,3-10,12,14-16,18,20-22,24,26-33H2,1-2H3,(H2,43,44,45)/b13-11-,19-17-,25-23-/t34-,35?,36?/m1/s1.

What are the key properties of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate has a molecular weight of 716.93 g/mol, XLogP of 8.95, 34 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is sourced from PubChem (CID 156966556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).