2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid

C8H13FO5 — CID 88920199

IUPAC2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid
SMILESCCOC(=O)C(CC)(OCF)C(=O)O
InChIInChI=1S/C8H13FO5/c1-3-8(6(10)11,14-5-9)7(12)13-4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyCLIGRPDTJUJGAK-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.73
Rot. Bonds6

About 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid

2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid (PubChem CID 88920199) has the molecular formula C8H13FO5 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid
PubChem CID88920199
Molecular FormulaC8H13FO5
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid
SMILESCCOC(=O)C(CC)(OCF)C(=O)O
InChIInChI=1S/C8H13FO5/c1-3-8(6(10)11,14-5-9)7(12)13-4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyCLIGRPDTJUJGAK-UHFFFAOYSA-N
XLogP0.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid (CID 88920199) is 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid is CCOC(=O)C(CC)(OCF)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid?
The InChIKey is CLIGRPDTJUJGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO5/c1-3-8(6(10)11,14-5-9)7(12)13-4-2/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid?
2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid has a molecular weight of 208.18 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(fluoromethoxy)butanoic acid is sourced from PubChem (CID 88920199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).