ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate

C11H20O4S — CID 102639089

IUPACethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate
SMILESC=CC(C)(CCCS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C11H20O4S/c1-5-11(3,10(12)15-6-2)8-7-9-16(4,13)14/h5H,1,6-9H2,2-4H3
InChIKeyLSXVZXZQUOWRMO-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.57
Rot. Bonds7

About ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate

ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate (PubChem CID 102639089) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate
PubChem CID102639089
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate
SMILESC=CC(C)(CCCS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C11H20O4S/c1-5-11(3,10(12)15-6-2)8-7-9-16(4,13)14/h5H,1,6-9H2,2-4H3
InChIKeyLSXVZXZQUOWRMO-UHFFFAOYSA-N
XLogP1.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate?
The IUPAC name of ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate (CID 102639089) is ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate.
What is the SMILES notation for ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate?
The canonical SMILES for ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate is C=CC(C)(CCCS(C)(=O)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate?
The InChIKey is LSXVZXZQUOWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-5-11(3,10(12)15-6-2)8-7-9-16(4,13)14/h5H,1,6-9H2,2-4H3.
What are the key properties of ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate?
ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate has a molecular weight of 248.34 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-2-methyl-5-methylsulfonylpentanoate is sourced from PubChem (CID 102639089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).