[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate

C45H86NO7P — CID 162945612

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate (PubChem CID 162945612) has the molecular formula C45H86NO7P and a molecular weight of 784.16 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate
• PubChem CID: 162945612
• Molecular Formula: C45H86NO7P
• Molecular Weight: 784.16 g/mol
• Exact Mass: 783.61
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate
• SMILES: CCCCCCCCC=CCCCCCCC=COC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C45H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,44H,3-16,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/t44-/m1/s1
• InChIKey: GHZVEINRKWBYNY-USYZEHPZSA-N
• XLogP: 13.77
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.16
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate (CID 162945612) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate is CCCCCCCCC=CCCCCCCC=COC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate?

The InChIKey is GHZVEINRKWBYNY-USYZEHPZSA-N. The full InChI is InChI=1S/C45H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,44H,3-16,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/t44-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate has a molecular weight of 784.16 g/mol, XLogP of 13.77, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,9-dienoxypropan-2-yl] docos-13-enoate is sourced from PubChem (CID 162945612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).