[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate

C41H82NO7P — CID 75957991

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate (PubChem CID 75957991) has the molecular formula C41H82NO7P and a molecular weight of 732.08 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate
• PubChem CID: 75957991
• Molecular Formula: C41H82NO7P
• Molecular Weight: 732.08 g/mol
• Exact Mass: 731.58
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)
• InChIKey: LGFRBARRRZCSBV-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.08
LogP ≤ 5	12.65
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate (CID 75957991) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate?

The InChIKey is LGFRBARRRZCSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadec-1-enoxypropan-2-yl] icosanoate has a molecular weight of 732.08 g/mol, XLogP of 12.65, 41 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-hexadec-1-enoxypropan-2-yl] icosanoate is sourced from PubChem (CID 75957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).