[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate

C41H74NO8P — CID 75957343

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate (PubChem CID 75957343) has the molecular formula C41H74NO8P and a molecular weight of 740.02 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate
• PubChem CID: 75957343
• Molecular Formula: C41H74NO8P
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.52
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate
• SMILES: CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,39H,3-11,13,15-16,21-23,25,27-38,42H2,1-2H3,(H,45,46)
• InChIKey: NUDNBLVZKRNECC-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate (CID 75957343) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate is CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate?

The InChIKey is NUDNBLVZKRNECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,39H,3-11,13,15-16,21-23,25,27-38,42H2,1-2H3,(H,45,46).

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate has a molecular weight of 740.02 g/mol, XLogP of 11.16, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-6,9,12-trienoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 75957343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).