[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate

C35H70NO7P — CID 52925067

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate (PubChem CID 52925067) has the molecular formula C35H70NO7P and a molecular weight of 647.92 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate
• PubChem CID: 52925067
• Molecular Formula: C35H70NO7P
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.49
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C35H70NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b30-27-/t34-/m1/s1
• InChIKey: ZUNBNXSBMHBNCF-CLCWMZMISA-N
• XLogP: 10.31
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	10.31
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-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate (CID 52925067) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate is CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate?

The InChIKey is ZUNBNXSBMHBNCF-CLCWMZMISA-N. The full InChI is InChI=1S/C35H70NO7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30-40-32-34(33-42-44(38,39)41-31-29-36)43-35(37)28-26-24-22-20-12-10-8-6-4-2/h27,30,34H,3-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b30-27-/t34-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate has a molecular weight of 647.92 g/mol, XLogP of 10.31, 35 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-[(Z)-octadec-1-enoxy]propan-2-yl] dodecanoate is sourced from PubChem (CID 52925067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).