2-butyl-2-(2-fluoroethoxy)propanedioic acid

C9H15FO5 — CID 142782229

IUPAC2-butyl-2-(2-fluoroethoxy)propanedioic acid
SMILESCCCCC(OCCF)(C(=O)O)C(=O)O
InChIInChI=1S/C9H15FO5/c1-2-3-4-9(7(11)12,8(13)14)15-6-5-10/h2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyUSGXZIVGRGYPSG-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.07
Rot. Bonds8

About 2-butyl-2-(2-fluoroethoxy)propanedioic acid

2-butyl-2-(2-fluoroethoxy)propanedioic acid (PubChem CID 142782229) has the molecular formula C9H15FO5 and a molecular weight of 222.21 g/mol. Its IUPAC name is 2-butyl-2-(2-fluoroethoxy)propanedioic acid.

Molecular Properties

Compound Name2-butyl-2-(2-fluoroethoxy)propanedioic acid
PubChem CID142782229
Molecular FormulaC9H15FO5
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name2-butyl-2-(2-fluoroethoxy)propanedioic acid
SMILESCCCCC(OCCF)(C(=O)O)C(=O)O
InChIInChI=1S/C9H15FO5/c1-2-3-4-9(7(11)12,8(13)14)15-6-5-10/h2-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyUSGXZIVGRGYPSG-UHFFFAOYSA-N
XLogP1.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-2-(2-fluoroethoxy)propanedioic acid?
The IUPAC name of 2-butyl-2-(2-fluoroethoxy)propanedioic acid (CID 142782229) is 2-butyl-2-(2-fluoroethoxy)propanedioic acid.
What is the SMILES notation for 2-butyl-2-(2-fluoroethoxy)propanedioic acid?
The canonical SMILES for 2-butyl-2-(2-fluoroethoxy)propanedioic acid is CCCCC(OCCF)(C(=O)O)C(=O)O.
What is the InChIKey of 2-butyl-2-(2-fluoroethoxy)propanedioic acid?
The InChIKey is USGXZIVGRGYPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO5/c1-2-3-4-9(7(11)12,8(13)14)15-6-5-10/h2-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-butyl-2-(2-fluoroethoxy)propanedioic acid?
2-butyl-2-(2-fluoroethoxy)propanedioic acid has a molecular weight of 222.21 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2-fluoroethoxy)propanedioic acid is sourced from PubChem (CID 142782229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).