[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C39H74NO8P — CID 138254722

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138254722) has the molecular formula C39H74NO8P and a molecular weight of 715.99 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138254722
• Molecular Formula: C39H74NO8P
• Molecular Weight: 715.99 g/mol
• Exact Mass: 715.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/b13-11-,16-15-
• InChIKey: RPFLIISVDLXAHU-DURLKXOLSA-N
• XLogP: 10.83
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.99
LogP ≤ 5	10.83
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 138254722) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is RPFLIISVDLXAHU-DURLKXOLSA-N. The full InChI is InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/b13-11-,16-15-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 715.99 g/mol, XLogP of 10.83, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138254722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).