[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

C41H76NO8P — CID 156988676

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (PubChem CID 156988676) has the molecular formula C41H76NO8P and a molecular weight of 742.03 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• PubChem CID: 156988676
• Molecular Formula: C41H76NO8P
• Molecular Weight: 742.03 g/mol
• Exact Mass: 741.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-24-28-32-39(43)31-27-23-20-10-8-6-4-2/h20,23,27,30-31,35,40H,3-19,21-22,24-26,28-29,32-34,36-38,42H2,1-2H3,(H,45,46)/b23-20-,31-27+,35-30+/t40-/m1/s1
• InChIKey: BXWIWRGFGAJZCC-VJUYQNLHSA-N
• XLogP: 11.38
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.03
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate (CID 156988676) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=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] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

The InChIKey is BXWIWRGFGAJZCC-VJUYQNLHSA-N. The full InChI is InChI=1S/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-24-28-32-39(43)31-27-23-20-10-8-6-4-2/h20,23,27,30-31,35,40H,3-19,21-22,24-26,28-29,32-34,36-38,42H2,1-2H3,(H,45,46)/b23-20-,31-27+,35-30+/t40-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate has a molecular weight of 742.03 g/mol, XLogP of 11.38, 39 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-[(E)-octadec-1-enoxy]propan-2-yl] (10E,12Z)-9-oxooctadeca-10,12-dienoate is sourced from PubChem (CID 156988676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).