2-hydroxy-3-methylbutanedioic acid

C5H8O5 — CID 558882

IUPAC2-hydroxy-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)
InChIKeyNPYQJIHHTGFBLN-UHFFFAOYSA-N
MW148.11 g/mol
LogP-0.85
Rot. Bonds3

About 2-hydroxy-3-methylbutanedioic acid

2-hydroxy-3-methylbutanedioic acid (PubChem CID 558882) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is 2-hydroxy-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-3-methylbutanedioic acid
PubChem CID558882
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name2-hydroxy-3-methylbutanedioic acid
SMILESCC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)
InChIKeyNPYQJIHHTGFBLN-UHFFFAOYSA-N
XLogP-0.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methylbutanedioic acid?
The IUPAC name of 2-hydroxy-3-methylbutanedioic acid (CID 558882) is 2-hydroxy-3-methylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-3-methylbutanedioic acid?
The canonical SMILES for 2-hydroxy-3-methylbutanedioic acid is CC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-methylbutanedioic acid?
The InChIKey is NPYQJIHHTGFBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-hydroxy-3-methylbutanedioic acid?
2-hydroxy-3-methylbutanedioic acid has a molecular weight of 148.11 g/mol, XLogP of -0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methylbutanedioic acid is sourced from PubChem (CID 558882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).