[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate

C34H64NO8P — CID 134779723

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (PubChem CID 134779723) has the molecular formula C34H64NO8P and a molecular weight of 645.86 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• PubChem CID: 134779723
• Molecular Formula: C34H64NO8P
• Molecular Weight: 645.86 g/mol
• Exact Mass: 645.44
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C34H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-12-10-8-6-4-2/h21,23,25,27,32H,3-20,22,24,26,28-31,35H2,1-2H3,(H,38,39)/b23-21+,27-25+/t32-/m1/s1
• InChIKey: XSWPSPHOVXLPCC-MMXOYURFSA-N
• XLogP: 8.88
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.86
LogP ≤ 5	8.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate (CID 134779723) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

The InChIKey is XSWPSPHOVXLPCC-MMXOYURFSA-N. The full InChI is InChI=1S/C34H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-12-10-8-6-4-2/h21,23,25,27,32H,3-20,22,24,26,28-31,35H2,1-2H3,(H,38,39)/b23-21+,27-25+/t32-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate has a molecular weight of 645.86 g/mol, XLogP of 8.88, 32 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-undecanoyloxypropan-2-yl] (2E,4E)-octadeca-2,4-dienoate is sourced from PubChem (CID 134779723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).