3-fluoro-2-hydroxy-2-methylbutanedioic acid

C5H7FO5 — CID 141001148

IUPAC3-fluoro-2-hydroxy-2-methylbutanedioic acid
SMILESCC(O)(C(=O)O)C(F)C(=O)O
InChIInChI=1S/C5H7FO5/c1-5(11,4(9)10)2(6)3(7)8/h2,11H,1H3,(H,7,8)(H,9,10)
InChIKeyXZYWJAPUUXBSCQ-UHFFFAOYSA-N
MW166.10 g/mol
LogP-0.76
Rot. Bonds3

About 3-fluoro-2-hydroxy-2-methylbutanedioic acid

3-fluoro-2-hydroxy-2-methylbutanedioic acid (PubChem CID 141001148) has the molecular formula C5H7FO5 and a molecular weight of 166.10 g/mol. Its IUPAC name is 3-fluoro-2-hydroxy-2-methylbutanedioic acid.

Molecular Properties

Compound Name3-fluoro-2-hydroxy-2-methylbutanedioic acid
PubChem CID141001148
Molecular FormulaC5H7FO5
Molecular Weight166.10 g/mol
Exact Mass166.03
IUPAC Name3-fluoro-2-hydroxy-2-methylbutanedioic acid
SMILESCC(O)(C(=O)O)C(F)C(=O)O
InChIInChI=1S/C5H7FO5/c1-5(11,4(9)10)2(6)3(7)8/h2,11H,1H3,(H,7,8)(H,9,10)
InChIKeyXZYWJAPUUXBSCQ-UHFFFAOYSA-N
XLogP-0.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-hydroxy-2-methylbutanedioic acid?
The IUPAC name of 3-fluoro-2-hydroxy-2-methylbutanedioic acid (CID 141001148) is 3-fluoro-2-hydroxy-2-methylbutanedioic acid.
What is the SMILES notation for 3-fluoro-2-hydroxy-2-methylbutanedioic acid?
The canonical SMILES for 3-fluoro-2-hydroxy-2-methylbutanedioic acid is CC(O)(C(=O)O)C(F)C(=O)O.
What is the InChIKey of 3-fluoro-2-hydroxy-2-methylbutanedioic acid?
The InChIKey is XZYWJAPUUXBSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO5/c1-5(11,4(9)10)2(6)3(7)8/h2,11H,1H3,(H,7,8)(H,9,10).
What are the key properties of 3-fluoro-2-hydroxy-2-methylbutanedioic acid?
3-fluoro-2-hydroxy-2-methylbutanedioic acid has a molecular weight of 166.10 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-hydroxy-2-methylbutanedioic acid is sourced from PubChem (CID 141001148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).