2-hydroxy-2-methylbutanedioic acid

C5H8O5 — CID 1081

IUPAC2-hydroxy-2-methylbutanedioic acid
SMILESCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyXFTRTWQBIOMVPK-UHFFFAOYSA-N
MW148.11 g/mol
LogP-0.70
Rot. Bonds3

About 2-hydroxy-2-methylbutanedioic acid

2-hydroxy-2-methylbutanedioic acid (PubChem CID 1081) has the molecular formula C5H8O5 and a molecular weight of 148.11 g/mol. Its IUPAC name is 2-hydroxy-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-methylbutanedioic acid
PubChem CID1081
Molecular FormulaC5H8O5
Molecular Weight148.11 g/mol
Exact Mass148.04
IUPAC Name2-hydroxy-2-methylbutanedioic acid
SMILESCC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
InChIKeyXFTRTWQBIOMVPK-UHFFFAOYSA-N
XLogP-0.70
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 ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetolactate
CID 22
(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
CID 440878
2-Hydroxy-3-methylbutanedioic acid
CID 558882
Citramalic acid, (-)-
CID 439766
Citramalic acid, (+)-
CID 441696
D-Erythro-3-Methylmalate
CID 440892
3-Hydroxy-3-methyl-2-oxobutanoic acid
CID 440248
1,4-Dimethyl 2-hydroxy-2-methylbutanedioate
CID 519625
2-Hydroxy-2,3-dimethylbutanedioic acid
CID 392323
(2R,3S)-2,3-Dimethylmalate
CID 25200436
(R)-Citramalate
CID 5460281
Citramalate(2-)
CID 4377441

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methylbutanedioic acid?
The IUPAC name of 2-hydroxy-2-methylbutanedioic acid (CID 1081) is 2-hydroxy-2-methylbutanedioic acid.
What is the SMILES notation for 2-hydroxy-2-methylbutanedioic acid?
The canonical SMILES for 2-hydroxy-2-methylbutanedioic acid is CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methylbutanedioic acid?
The InChIKey is XFTRTWQBIOMVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-hydroxy-2-methylbutanedioic acid?
2-hydroxy-2-methylbutanedioic acid has a molecular weight of 148.11 g/mol, XLogP of -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methylbutanedioic acid is sourced from PubChem (CID 1081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).