(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid

C6H8O6 — CID 45479582

IUPAC(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid
SMILESC[C@@](O)(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyYRWAMSXHYBBHFL-ZCFIWIBFSA-N
MW176.12 g/mol
LogP-1.13
Rot. Bonds4

About (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid

(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid (PubChem CID 45479582) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid
PubChem CID45479582
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid
SMILESC[C@@](O)(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChIKeyYRWAMSXHYBBHFL-ZCFIWIBFSA-N
XLogP-1.13
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2,5,5-trimethyl-4-oxohexanoic acid
CID 97161827
2-hydroxy-2-methylbutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87931123
2,4,5-trihydroxy-2-methylpentanoic acid
CID 87080116
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid
CID 59691306
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
(2S)-3-(dimethylamino)-2-hydroxy-2-methylpropanoic acid
CID 55302369
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-hydroxy-2-methylbutanoic acid;propan-2-ol
CID 87318263
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
3-(3-aminopropylamino)-2-hydroxy-2-methylpropanoic acid
CID 104644350

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid?
The IUPAC name of (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid (CID 45479582) is (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid.
What is the SMILES notation for (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid?
The canonical SMILES for (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid is C[C@@](O)(CC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid?
The InChIKey is YRWAMSXHYBBHFL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid?
(2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid has a molecular weight of 176.12 g/mol, XLogP of -1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-methyl-4-oxopentanedioic acid is sourced from PubChem (CID 45479582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).