2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate

C39H75N2O6P — CID 165242048

About 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate

2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate (PubChem CID 165242048) has the molecular formula C39H75N2O6P and a molecular weight of 699.01 g/mol. Its IUPAC name is 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
• PubChem CID: 165242048
• Molecular Formula: C39H75N2O6P
• Molecular Weight: 699.01 g/mol
• Exact Mass: 698.54
• IUPAC Name: 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C39H75N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,30,32,37-38,42H,3-10,12,14-16,19-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b13-11-,18-17-,32-30+
• InChIKey: KJWHRUTYQCMWBZ-WMKKISHPSA-N
• XLogP: 10.39
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.01
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate (CID 165242048) is 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

The InChIKey is KJWHRUTYQCMWBZ-WMKKISHPSA-N. The full InChI is InChI=1S/C39H75N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,30,32,37-38,42H,3-10,12,14-16,19-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b13-11-,18-17-,32-30+.

What are the key properties of 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate?

2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate has a molecular weight of 699.01 g/mol, XLogP of 10.39, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]heptadec-4-enyl] hydrogen phosphate is sourced from PubChem (CID 165242048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).