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

C6H10O3 — CID 12794200

IUPACmethyl (2S)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC=O
InChIInChI=1S/C6H10O3/c1-5(3-4-7)6(8)9-2/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyMEHIMRNYHHEUFC-YFKPBYRVSA-N
MW130.14 g/mol
LogP0.38
Rot. Bonds3

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

methyl (2S)-2-methyl-4-oxobutanoate (PubChem CID 12794200) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is methyl (2S)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-4-oxobutanoate
PubChem CID12794200
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namemethyl (2S)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC=O
InChIInChI=1S/C6H10O3/c1-5(3-4-7)6(8)9-2/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyMEHIMRNYHHEUFC-YFKPBYRVSA-N
XLogP0.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-methyl-4-oxobutanoate (CID 12794200) is methyl (2S)-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC=O.
What is the InChIKey of methyl (2S)-2-methyl-4-oxobutanoate?
The InChIKey is MEHIMRNYHHEUFC-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(3-4-7)6(8)9-2/h4-5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-4-oxobutanoate?
methyl (2S)-2-methyl-4-oxobutanoate has a molecular weight of 130.14 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 12794200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).