[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate

C41H78NO7P — CID 163076850

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate (PubChem CID 163076850) has the molecular formula C41H78NO7P and a molecular weight of 728.05 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate
• PubChem CID: 163076850
• Molecular Formula: C41H78NO7P
• Molecular Weight: 728.05 g/mol
• Exact Mass: 727.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,33,36,40H,3-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
• InChIKey: PTTOPPWTEHEDTA-RRHRGVEJSA-N
• XLogP: 12.21
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.05
LogP ≤ 5	12.21
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate (CID 163076850) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate?

The InChIKey is PTTOPPWTEHEDTA-RRHRGVEJSA-N. The full InChI is InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,33,36,40H,3-11,13,15-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate has a molecular weight of 728.05 g/mol, XLogP of 12.21, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadec-1-enoxypropyl] octadeca-9,12-dienoate is sourced from PubChem (CID 163076850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).