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

C38H69O8P — CID 131821877

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

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 131821877) has the molecular formula C38H69O8P and a molecular weight of 684.94 g/mol. Its IUPAC name is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 131821877
• Molecular Formula: C38H69O8P
• Molecular Weight: 684.94 g/mol
• Exact Mass: 684.47
• IUPAC Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,36H,3-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b18-17-,21-20-,27-25-/t36-/m1/s1
• InChIKey: QAILTPMANOZZIV-NLMUWFDISA-N
• XLogP: 11.01
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.94
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 131821877) is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

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

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

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

The InChIKey is QAILTPMANOZZIV-NLMUWFDISA-N. The full InChI is InChI=1S/C38H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,20-21,25,27,36H,3-16,19,22-24,26,28-35H2,1-2H3,(H2,41,42,43)/b18-17-,21-20-,27-25-/t36-/m1/s1.

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

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 684.94 g/mol, XLogP of 11.01, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 131821877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).