methyl (2S)-2-methoxy-4-oxobutanoate

C6H10O4 — CID 130736035

IUPACmethyl (2S)-2-methoxy-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)OC
InChIInChI=1S/C6H10O4/c1-9-5(3-4-7)6(8)10-2/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyHXUGLLLPSBHZQQ-YFKPBYRVSA-N
MW146.14 g/mol
LogP-0.24
Rot. Bonds4

About methyl (2S)-2-methoxy-4-oxobutanoate

methyl (2S)-2-methoxy-4-oxobutanoate (PubChem CID 130736035) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is methyl (2S)-2-methoxy-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methoxy-4-oxobutanoate
PubChem CID130736035
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namemethyl (2S)-2-methoxy-4-oxobutanoate
SMILESCOC(=O)[C@H](CC=O)OC
InChIInChI=1S/C6H10O4/c1-9-5(3-4-7)6(8)10-2/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyHXUGLLLPSBHZQQ-YFKPBYRVSA-N
XLogP-0.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-methoxy-4-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methoxy-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-methoxy-4-oxobutanoate (CID 130736035) is methyl (2S)-2-methoxy-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-methoxy-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-methoxy-4-oxobutanoate is COC(=O)[C@H](CC=O)OC.
What is the InChIKey of methyl (2S)-2-methoxy-4-oxobutanoate?
The InChIKey is HXUGLLLPSBHZQQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10O4/c1-9-5(3-4-7)6(8)10-2/h4-5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-methoxy-4-oxobutanoate?
methyl (2S)-2-methoxy-4-oxobutanoate has a molecular weight of 146.14 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methoxy-4-oxobutanoate is sourced from PubChem (CID 130736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).