ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate

C7H12O4 — CID 101013682

IUPACethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@](C)(O)C(C)=O
InChIInChI=1S/C7H12O4/c1-4-11-6(9)7(3,10)5(2)8/h10H,4H2,1-3H3/t7-/m1/s1
InChIKeyWRZDWHWHFIFBOC-SSDOTTSWSA-N
MW160.17 g/mol
LogP-0.11
Rot. Bonds3

About ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate

ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate (PubChem CID 101013682) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
PubChem CID101013682
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Nameethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@](C)(O)C(C)=O
InChIInChI=1S/C7H12O4/c1-4-11-6(9)7(3,10)5(2)8/h10H,4H2,1-3H3/t7-/m1/s1
InChIKeyWRZDWHWHFIFBOC-SSDOTTSWSA-N
XLogP-0.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-hydroxy-2-methylbutyrate
CID 101536
(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
CID 440878
2-Acetolactate
CID 22
Ethyl 3-hydroxy-3-methyl-2-oxobutanoate
CID 13226792
(2S)-2-Hydroxy-2-methyl-3-oxobutanoate
CID 13999770
Ethyl 2-(acetyloxy)-2-methyl-3-oxobutanoate
CID 117229
2-Acetyllactate
CID 13999769
Methyl 3-hydroxyoxolane-3-carboxylate
CID 63333090
2-Hydroxy-3-methoxy-3-methylbutanoic acid
CID 130672542
2-Acetolactate, (R)-
CID 13696363
2(3H)-Furanone, 3-acetyldihydro-3-hydroxy-
CID 11073541
Methyl 2-hydroxy-3-oxobutanoate
CID 15649117

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate (CID 101013682) is ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate is CCOC(=O)[C@](C)(O)C(C)=O.
What is the InChIKey of ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate?
The InChIKey is WRZDWHWHFIFBOC-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12O4/c1-4-11-6(9)7(3,10)5(2)8/h10H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate?
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate has a molecular weight of 160.17 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 101013682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).