diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate

C10H16O6 — CID 11630017

IUPACdiethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate
SMILESCCOC(=O)C(=O)C[C@](C)(O)C(=O)OCC
InChIInChI=1S/C10H16O6/c1-4-15-8(12)7(11)6-10(3,14)9(13)16-5-2/h14H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyWJXGWBPCACHXSO-JTQLQIEISA-N
MW232.23 g/mol
LogP-0.18
Rot. Bonds6

About diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate

diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate (PubChem CID 11630017) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate
PubChem CID11630017
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Namediethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate
SMILESCCOC(=O)C(=O)C[C@](C)(O)C(=O)OCC
InChIInChI=1S/C10H16O6/c1-4-15-8(12)7(11)6-10(3,14)9(13)16-5-2/h14H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyWJXGWBPCACHXSO-JTQLQIEISA-N
XLogP-0.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate
CID 87491131
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 6,6-dimethyl-2,5-dioxoheptanoate
CID 159710088
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2,2-ditert-butylpropanedioate
CID 141391919

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate?
The IUPAC name of diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate (CID 11630017) is diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate.
What is the SMILES notation for diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate?
The canonical SMILES for diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate is CCOC(=O)C(=O)C[C@](C)(O)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate?
The InChIKey is WJXGWBPCACHXSO-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O6/c1-4-15-8(12)7(11)6-10(3,14)9(13)16-5-2/h14H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate?
diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate has a molecular weight of 232.23 g/mol, XLogP of -0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate is sourced from PubChem (CID 11630017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).