[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate

C39H76NO7P — CID 134721382

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate (PubChem CID 134721382) has the molecular formula C39H76NO7P and a molecular weight of 702.01 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate
• PubChem CID: 134721382
• Molecular Formula: C39H76NO7P
• Molecular Weight: 702.01 g/mol
• Exact Mass: 701.54
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate
• SMILES: CCCCCCCC/C=C/CCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h20,22,31,34,38H,3-19,21,23-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b22-20+,34-31+/t38-/m1/s1
• InChIKey: BLLAPWTVYFMNIH-YYLWGTHDSA-N
• XLogP: 11.65
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.01
LogP ≤ 5	11.65
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-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate (CID 134721382) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate is CCCCCCCC/C=C/CCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate?

The InChIKey is BLLAPWTVYFMNIH-YYLWGTHDSA-N. The full InChI is InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h20,22,31,34,38H,3-19,21,23-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b22-20+,34-31+/t38-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate has a molecular weight of 702.01 g/mol, XLogP of 11.65, 38 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)-octadec-1-enoxy]propan-2-yl] (E)-hexadec-7-enoate is sourced from PubChem (CID 134721382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).