[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate

C39H72NO8P — CID 162805205

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate (PubChem CID 162805205) has the molecular formula C39H72NO8P and a molecular weight of 713.98 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate
• PubChem CID: 162805205
• Molecular Formula: C39H72NO8P
• Molecular Weight: 713.98 g/mol
• Exact Mass: 713.50
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate
• SMILES: CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,37H,3-9,14-15,18-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
• InChIKey: QEPGPOLSCPMSDZ-DIPNUNPCSA-N
• XLogP: 10.60
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.98
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	2
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-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate (CID 162805205) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate is CCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate?

The InChIKey is QEPGPOLSCPMSDZ-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,37H,3-9,14-15,18-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate has a molecular weight of 713.98 g/mol, XLogP of 10.60, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradec-9-enoyloxypropan-2-yl] icosa-11,14-dienoate is sourced from PubChem (CID 162805205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).