2-hydroxy-2-(2-oxobutyl)butanedioic acid

C8H12O6 — CID 122595284

IUPAC2-hydroxy-2-(2-oxobutyl)butanedioic acid
SMILESCCC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-5(9)3-8(14,7(12)13)4-6(10)11/h14H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyAGLNRFYGTVGVDB-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.35
Rot. Bonds6

About 2-hydroxy-2-(2-oxobutyl)butanedioic acid

2-hydroxy-2-(2-oxobutyl)butanedioic acid (PubChem CID 122595284) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-hydroxy-2-(2-oxobutyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-oxobutyl)butanedioic acid
PubChem CID122595284
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-hydroxy-2-(2-oxobutyl)butanedioic acid
SMILESCCC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-2-5(9)3-8(14,7(12)13)4-6(10)11/h14H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyAGLNRFYGTVGVDB-UHFFFAOYSA-N
XLogP-0.35
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
CID 173004565
CID 173004565
CID 24997986
CID 24997986

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-oxobutyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-oxobutyl)butanedioic acid (CID 122595284) is 2-hydroxy-2-(2-oxobutyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-oxobutyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-oxobutyl)butanedioic acid is CCC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(2-oxobutyl)butanedioic acid?
The InChIKey is AGLNRFYGTVGVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-5(9)3-8(14,7(12)13)4-6(10)11/h14H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-hydroxy-2-(2-oxobutyl)butanedioic acid?
2-hydroxy-2-(2-oxobutyl)butanedioic acid has a molecular weight of 204.18 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-oxobutyl)butanedioic acid is sourced from PubChem (CID 122595284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).