methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate

C8H14O5S — CID 114998881

IUPACmethyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate
SMILESCCC(C(=O)CS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C8H14O5S/c1-4-6(8(10)13-2)7(9)5-14(3,11)12/h6H,4-5H2,1-3H3
InChIKeyVVPUROVJGNMGEY-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.20
Rot. Bonds5

About methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate

methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate (PubChem CID 114998881) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate
PubChem CID114998881
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Namemethyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate
SMILESCCC(C(=O)CS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C8H14O5S/c1-4-6(8(10)13-2)7(9)5-14(3,11)12/h6H,4-5H2,1-3H3
InChIKeyVVPUROVJGNMGEY-UHFFFAOYSA-N
XLogP-0.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
methyl 2-ethyl-3-oxopentanoate;3-oxopentanoic acid
CID 174906211
2-methoxycarbonylbutanoyl(methylidene)oxidanium
CID 140666434
1-O-ethoxycarbonyl 3-O-methyl 2-ethylpropanedioate
CID 174658003
methyl 2-ethylsulfonylbutanoate
CID 117037767
dichloromethane;methanesulfonic acid
CID 22465915
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726
methyl 2-ethyl-4-methoxy-4-methyl-3-oxohexanoate
CID 116774833
methyl 5-methyl-2-(2-methylpropanoyl)-4-oxoheptanoate
CID 165473841
methyl 2-ethyl-4-methoxy-5,5-dimethyl-3-oxohexanoate
CID 116728082
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 2-methylsulfonyloxypropanoate
CID 11480830

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate?
The IUPAC name of methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate (CID 114998881) is methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate?
The canonical SMILES for methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate is CCC(C(=O)CS(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate?
The InChIKey is VVPUROVJGNMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-4-6(8(10)13-2)7(9)5-14(3,11)12/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate?
methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate has a molecular weight of 222.26 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methylsulfonyl-3-oxobutanoate is sourced from PubChem (CID 114998881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).