[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate

C39H78NO7P — CID 134771273

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate (PubChem CID 134771273) has the molecular formula C39H78NO7P and a molecular weight of 704.03 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate
• PubChem CID: 134771273
• Molecular Formula: C39H78NO7P
• Molecular Weight: 704.03 g/mol
• Exact Mass: 703.55
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+/t38-/m1/s1
• InChIKey: UQIDVGMGKVCWIS-WVKWFHIOSA-N
• XLogP: 11.87
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.03
LogP ≤ 5	11.87
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate (CID 134771273) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate is CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate?

The InChIKey is UQIDVGMGKVCWIS-WVKWFHIOSA-N. The full InChI is InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+/t38-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate has a molecular weight of 704.03 g/mol, XLogP of 11.87, 39 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-[(E)-hexadec-1-enoxy]propan-2-yl] octadecanoate is sourced from PubChem (CID 134771273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).