ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate

C26H43NO10 — CID 142832224

About ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate

ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate (PubChem CID 142832224) has the molecular formula C26H43NO10 and a molecular weight of 529.63 g/mol. Its IUPAC name is ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate
• PubChem CID: 142832224
• Molecular Formula: C26H43NO10
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.29
• IUPAC Name: ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate
• SMILES: CC.CCOC(=O)CN(CC(=O)OCC)c1ccc2c(c1)OCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C24H37NO10.C2H6/c1-3-32-23(26)18-25(19-24(27)33-4-2)20-5-6-21-22(17-20)35-16-14-31-12-10-29-8-7-28-9-11-30-13-15-34-21;1-2/h5-6,17H,3-4,7-16,18-19H2,1-2H3;1-2H3
• InChIKey: LZRXUFKKGXKENO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 111.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate?

The IUPAC name of ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate (CID 142832224) is ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate.

What is the SMILES notation for ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate?

The canonical SMILES for ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate is CC.CCOC(=O)CN(CC(=O)OCC)c1ccc2c(c1)OCCOCCOCCOCCOCCO2.

What is the InChIKey of ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate?

The InChIKey is LZRXUFKKGXKENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO10.C2H6/c1-3-32-23(26)18-25(19-24(27)33-4-2)20-5-6-21-22(17-20)35-16-14-31-12-10-29-8-7-28-9-11-30-13-15-34-21;1-2/h5-6,17H,3-4,7-16,18-19H2,1-2H3;1-2H3.

What are the key properties of ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate?

ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate has a molecular weight of 529.63 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate is sourced from PubChem (CID 142832224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).