[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate

C30H50NO7P — CID 138183486

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate (PubChem CID 138183486) has the molecular formula C30H50NO7P and a molecular weight of 567.70 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate
• PubChem CID: 138183486
• Molecular Formula: C30H50NO7P
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.33
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCCN)OC(=O)CC
• InChI: InChI=1S/C30H50NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-35-27-29(38-30(32)4-2)28-37-39(33,34)36-26-24-31/h5-6,8-9,11-12,14-15,17-18,20-21,29H,3-4,7,10,13,16,19,22-28,31H2,1-2H3,(H,33,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
• InChIKey: JBXUVOQOEAOSJK-YNUSHXQLSA-N
• XLogP: 6.89
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate (CID 138183486) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCCN)OC(=O)CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate?

The InChIKey is JBXUVOQOEAOSJK-YNUSHXQLSA-N. The full InChI is InChI=1S/C30H50NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-35-27-29(38-30(32)4-2)28-37-39(33,34)36-26-24-31/h5-6,8-9,11-12,14-15,17-18,20-21,29H,3-4,7,10,13,16,19,22-28,31H2,1-2H3,(H,33,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate has a molecular weight of 567.70 g/mol, XLogP of 6.89, 25 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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] propanoate is sourced from PubChem (CID 138183486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).