[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C38H63O8P — CID 134759680

About [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134759680) has the molecular formula C38H63O8P and a molecular weight of 678.89 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134759680
• Molecular Formula: C38H63O8P
• Molecular Weight: 678.89 g/mol
• Exact Mass: 678.43
• IUPAC Name: [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5+,13-11+,17-16+,20-19+,23-22+,29-27+/t36-/m1/s1
• InChIKey: PXAYRWQRVAJZIB-AGKJHHARSA-N
• XLogP: 10.34
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.89
LogP ≤ 5	10.34
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-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134759680) is [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is PXAYRWQRVAJZIB-AGKJHHARSA-N. The full InChI is InChI=1S/C38H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,27,29,36H,3-4,6,8-10,12,14-15,18,21,24-26,28,30-35H2,1-2H3,(H2,41,42,43)/b7-5+,13-11+,17-16+,20-19+,23-22+,29-27+/t36-/m1/s1.

What are the key properties of [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 678.89 g/mol, XLogP of 10.34, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134759680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).