2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate

C23H37NO13 — CID 58435468

About 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate

2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate (PubChem CID 58435468) has the molecular formula C23H37NO13 and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate
• PubChem CID: 58435468
• Molecular Formula: C23H37NO13
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate
• SMILES: CCC(=O)OC(C(=O)NCCO)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)OCCOC
• InChI: InChI=1S/C23H37NO13/c1-6-14(26)34-18(20(36-16(28)8-3)22(30)24-10-11-25)19(35-15(27)7-2)21(37-17(29)9-4)23(31)33-13-12-32-5/h18-21,25H,6-13H2,1-5H3,(H,24,30)
• InChIKey: VYMJWTZGWJASHL-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate?

The IUPAC name of 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate (CID 58435468) is 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate.

What is the SMILES notation for 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate?

The canonical SMILES for 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate is CCC(=O)OC(C(=O)NCCO)C(OC(=O)CC)C(OC(=O)CC)C(OC(=O)CC)C(=O)OCCOC.

What is the InChIKey of 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate?

The InChIKey is VYMJWTZGWJASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO13/c1-6-14(26)34-18(20(36-16(28)8-3)22(30)24-10-11-25)19(35-15(27)7-2)21(37-17(29)9-4)23(31)33-13-12-32-5/h18-21,25H,6-13H2,1-5H3,(H,24,30).

What are the key properties of 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate?

2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate has a molecular weight of 535.54 g/mol, XLogP of -0.43, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 6-(2-hydroxyethylamino)-6-oxo-2,3,4,5-tetra(propanoyloxy)hexanoate is sourced from PubChem (CID 58435468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).