2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid

C8H12O6 — CID 174526712

IUPAC2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
SMILESCCOC(=O)CC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-14-5(9)4-8(2,6(10)11)7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLKCHETFQMIJPTE-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.12
Rot. Bonds5

About 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid

2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid (PubChem CID 174526712) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
PubChem CID174526712
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
SMILESCCOC(=O)CC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-3-14-5(9)4-8(2,6(10)11)7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLKCHETFQMIJPTE-UHFFFAOYSA-N
XLogP0.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dimethylbutanoate;methane
CID 167622566
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
2-acetyloxy-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 88508784
ethyl 3-tert-butyl-3-methylhexanoate
CID 134987959
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
potassium (4-ethoxy-2-methyl-4-oxobutan-2-yl)-trifluoroboranuide
CID 170906969

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid (CID 174526712) is 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid is CCOC(=O)CC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid?
The InChIKey is LKCHETFQMIJPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-3-14-5(9)4-8(2,6(10)11)7(12)13/h3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid?
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid has a molecular weight of 204.18 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid is sourced from PubChem (CID 174526712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).