2-methyl-2-(2-oxopropanoyloxy)butanedioic acid

C8H10O7 — CID 122610241

IUPAC2-methyl-2-(2-oxopropanoyloxy)butanedioic acid
SMILESCC(=O)C(=O)OC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c1-4(9)6(12)15-8(2,7(13)14)3-5(10)11/h3H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyQRQBZHQMSZMWKE-UHFFFAOYSA-N
MW218.16 g/mol
LogP-0.56
Rot. Bonds5

About 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid

2-methyl-2-(2-oxopropanoyloxy)butanedioic acid (PubChem CID 122610241) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(2-oxopropanoyloxy)butanedioic acid
PubChem CID122610241
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name2-methyl-2-(2-oxopropanoyloxy)butanedioic acid
SMILESCC(=O)C(=O)OC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c1-4(9)6(12)15-8(2,7(13)14)3-5(10)11/h3H2,1-2H3,(H,10,11)(H,13,14)
InChIKeyQRQBZHQMSZMWKE-UHFFFAOYSA-N
XLogP-0.56
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
1-(2,2,3-tricarboxypropanoyloxycarbonyl)ethane-1,1,2-tricarboxylic acid
CID 175339612
potassium;2-acetyloxypropane-1,2,3-tricarboxylic acid;hydride
CID 175386311
1,1,2-trifluoroethyl 2-oxopropanoate
CID 87729928
5-acetyloxy-2-hydroxy-2,5-dimethyl-3-oxohexanoic acid
CID 87885234
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
2,2-dimethyl-3-oxopentanedioic acid
CID 19736971
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid?
The IUPAC name of 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid (CID 122610241) is 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid.
What is the SMILES notation for 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid?
The canonical SMILES for 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid is CC(=O)C(=O)OC(C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid?
The InChIKey is QRQBZHQMSZMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7/c1-4(9)6(12)15-8(2,7(13)14)3-5(10)11/h3H2,1-2H3,(H,10,11)(H,13,14).
What are the key properties of 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid?
2-methyl-2-(2-oxopropanoyloxy)butanedioic acid has a molecular weight of 218.16 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-oxopropanoyloxy)butanedioic acid is sourced from PubChem (CID 122610241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).