[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate

C34H66NO8P — CID 134747159

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate (PubChem CID 134747159) has the molecular formula C34H66NO8P and a molecular weight of 647.88 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate
• PubChem CID: 134747159
• Molecular Formula: C34H66NO8P
• Molecular Weight: 647.88 g/mol
• Exact Mass: 647.45
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31,35H2,1-2H3,(H,38,39)/b15-13+/t32-/m1/s1
• InChIKey: LMLDPKSZWHIVHJ-HHNIYZAYSA-N
• XLogP: 9.10
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.88
LogP ≤ 5	9.10
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-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate (CID 134747159) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate is CCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate?

The InChIKey is LMLDPKSZWHIVHJ-HHNIYZAYSA-N. The full InChI is InChI=1S/C34H66NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31,35H2,1-2H3,(H,38,39)/b15-13+/t32-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate has a molecular weight of 647.88 g/mol, XLogP of 9.10, 33 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-tridecanoyloxypropan-2-yl] (E)-hexadec-9-enoate is sourced from PubChem (CID 134747159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).