[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate

C39H74NO7P — CID 24860876

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate (PubChem CID 24860876) has the molecular formula C39H74NO7P and a molecular weight of 700.00 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 24860876
• Molecular Formula: C39H74NO7P
• Molecular Weight: 700.00 g/mol
• Exact Mass: 699.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H74NO7P/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/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11+,19-17+,34-31+
• InChIKey: LJVXDBWIBQQKFU-KZUSMUKYSA-N
• XLogP: 11.43
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.00
LogP ≤ 5	11.43
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate (CID 24860876) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is LJVXDBWIBQQKFU-KZUSMUKYSA-N. The full InChI is InChI=1S/C39H74NO7P/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/h11,13,17,19,31,34,38H,3-10,12,14-16,18,20-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11+,19-17+,34-31+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 700.00 g/mol, XLogP of 11.43, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 24860876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).