2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate

C27H56NO6P — CID 90676516

About 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate

2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate (PubChem CID 90676516) has the molecular formula C27H56NO6P and a molecular weight of 521.72 g/mol. Its IUPAC name is 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
• PubChem CID: 90676516
• Molecular Formula: C27H56NO6P
• Molecular Weight: 521.72 g/mol
• Exact Mass: 521.38
• IUPAC Name: 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OCCN
• InChI: InChI=1S/C27H56NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(29)26-34-35(30,31)33-24-22-28/h9-10,27,29H,2-8,11-26,28H2,1H3,(H,30,31)/b10-9-/t27-/m1/s1
• InChIKey: VETGTNFMJYPAKE-RKVKURJASA-N
• XLogP: 7.05
• TPSA: 111.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.72
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
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 [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate (CID 90676516) is 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)OCCN.

What is the InChIKey of 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate?

The InChIKey is VETGTNFMJYPAKE-RKVKURJASA-N. The full InChI is InChI=1S/C27H56NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(29)26-34-35(30,31)33-24-22-28/h9-10,27,29H,2-8,11-26,28H2,1H3,(H,30,31)/b10-9-/t27-/m1/s1.

What are the key properties of 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate?

2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate has a molecular weight of 521.72 g/mol, XLogP of 7.05, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate is sourced from PubChem (CID 90676516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).