methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate

C8H14O3 — CID 131227877

IUPACmethyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
SMILESCC[C@@](C)(C(C)=O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-5-8(3,6(2)9)7(10)11-4/h5H2,1-4H3/t8-/m0/s1
InChIKeyQICZHTMFIVRQSE-QMMMGPOBSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds3

About methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate

methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate (PubChem CID 131227877) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
PubChem CID131227877
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
SMILESCC[C@@](C)(C(C)=O)C(=O)OC
InChIInChI=1S/C8H14O3/c1-5-8(3,6(2)9)7(10)11-4/h5H2,1-4H3/t8-/m0/s1
InChIKeyQICZHTMFIVRQSE-QMMMGPOBSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
bis[(2-ethyl-2-methyl-3-oxobutanoyl)oxy]alumanyl 2-ethyl-2-methyl-3-oxobutanoate
CID 140699654
heptakis(1-O-acetyl 3-O-ethyl 2-ethyl-2-methylpropanedioate);heptakis(1-O-acetyl 3-O-methyl 2-ethyl-2-methylpropanedioate)
CID 158550023
methyl 2-ethyl-5-hydroxy-2-methyl-3-oxohexanoate
CID 167377037
methyl 2-[ethyl(methyl)amino]-2-methyl-3-oxobutanoate
CID 174735355
dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate
CID 15466856
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313
methane;methyl 2,2-dimethylbutanoate
CID 161256043
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl 2-ethoxy-2-ethyl-3-oxobutanoate
CID 174889693

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate (CID 131227877) is methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate is CC[C@@](C)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate?
The InChIKey is QICZHTMFIVRQSE-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-8(3,6(2)9)7(10)11-4/h5H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate?
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 131227877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).