diethyl (2R)-2-hydroxy-2-methylbutanedioate

C9H16O5 — CID 12732542

IUPACdiethyl (2R)-2-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)C[C@@](C)(O)C(=O)OCC
InChIInChI=1S/C9H16O5/c1-4-13-7(10)6-9(3,12)8(11)14-5-2/h12H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyGTEZZUWHKDFEGQ-SECBINFHSA-N
MW204.22 g/mol
LogP0.25
Rot. Bonds5

About diethyl (2R)-2-hydroxy-2-methylbutanedioate

diethyl (2R)-2-hydroxy-2-methylbutanedioate (PubChem CID 12732542) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is diethyl (2R)-2-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-hydroxy-2-methylbutanedioate
PubChem CID12732542
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Namediethyl (2R)-2-hydroxy-2-methylbutanedioate
SMILESCCOC(=O)C[C@@](C)(O)C(=O)OCC
InChIInChI=1S/C9H16O5/c1-4-13-7(10)6-9(3,12)8(11)14-5-2/h12H,4-6H2,1-3H3/t9-/m1/s1
InChIKeyGTEZZUWHKDFEGQ-SECBINFHSA-N
XLogP0.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate
CID 87491131
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate
CID 11630017
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
potassium (4-ethoxy-2-methyl-4-oxobutan-2-yl)-trifluoroboranuide
CID 170906969
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl (2R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10857788

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-hydroxy-2-methylbutanedioate?
The IUPAC name of diethyl (2R)-2-hydroxy-2-methylbutanedioate (CID 12732542) is diethyl (2R)-2-hydroxy-2-methylbutanedioate.
What is the SMILES notation for diethyl (2R)-2-hydroxy-2-methylbutanedioate?
The canonical SMILES for diethyl (2R)-2-hydroxy-2-methylbutanedioate is CCOC(=O)C[C@@](C)(O)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-hydroxy-2-methylbutanedioate?
The InChIKey is GTEZZUWHKDFEGQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-13-7(10)6-9(3,12)8(11)14-5-2/h12H,4-6H2,1-3H3/t9-/m1/s1.
What are the key properties of diethyl (2R)-2-hydroxy-2-methylbutanedioate?
diethyl (2R)-2-hydroxy-2-methylbutanedioate has a molecular weight of 204.22 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 12732542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).