2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid

C16H19F9O9 — CID 175340096

About 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid

2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 175340096) has the molecular formula C16H19F9O9 and a molecular weight of 526.30 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid
• PubChem CID: 175340096
• Molecular Formula: C16H19F9O9
• Molecular Weight: 526.30 g/mol
• Exact Mass: 526.09
• IUPAC Name: 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid
• SMILES: CCOCCOCCOC(CC(=O)O)(CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C16H19F9O9/c1-2-31-3-4-32-5-6-33-12(11(29)30,7-9(26)27)8-10(28)34-13(14(17,18)19,15(20,21)22)16(23,24)25/h2-8H2,1H3,(H,26,27)(H,29,30)
• InChIKey: QCGAQUALLZRFGP-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.30
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid?

The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid (CID 175340096) is 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid.

What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid?

The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid is CCOCCOCCOC(CC(=O)O)(CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)O.

What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid?

The InChIKey is QCGAQUALLZRFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F9O9/c1-2-31-3-4-32-5-6-33-12(11(29)30,7-9(26)27)8-10(28)34-13(14(17,18)19,15(20,21)22)16(23,24)25/h2-8H2,1H3,(H,26,27)(H,29,30).

What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid?

2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 526.30 g/mol, XLogP of 2.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-ethoxyethoxy)ethoxy]-2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 175340096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).