[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

C43H84NO7P — CID 138251815

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 138251815) has the molecular formula C43H84NO7P and a molecular weight of 758.12 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 138251815
• Molecular Formula: C43H84NO7P
• Molecular Weight: 758.12 g/mol
• Exact Mass: 757.60
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-
• InChIKey: RGGRDRLKCMHWDY-OHNCOSGTSA-N
• XLogP: 12.86
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.12
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 138251815) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

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

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

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

The InChIKey is RGGRDRLKCMHWDY-OHNCOSGTSA-N. The full InChI is InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 758.12 g/mol, XLogP of 12.86, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 138251815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).