2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid

C10H18O4S — CID 102639600

IUPAC2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid
SMILESC=CC(C)(CCCS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-10(3,9(11)12)7-6-8-15(13,14)5-2/h4H,1,5-8H2,2-3H3,(H,11,12)
InChIKeyHCZUNZVJCIVBFZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.48
Rot. Bonds7

About 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid

2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid (PubChem CID 102639600) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid
PubChem CID102639600
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid
SMILESC=CC(C)(CCCS(=O)(=O)CC)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-10(3,9(11)12)7-6-8-15(13,14)5-2/h4H,1,5-8H2,2-3H3,(H,11,12)
InChIKeyHCZUNZVJCIVBFZ-UHFFFAOYSA-N
XLogP1.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid?
The IUPAC name of 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid (CID 102639600) is 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid.
What is the SMILES notation for 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid?
The canonical SMILES for 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid is C=CC(C)(CCCS(=O)(=O)CC)C(=O)O.
What is the InChIKey of 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid?
The InChIKey is HCZUNZVJCIVBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-10(3,9(11)12)7-6-8-15(13,14)5-2/h4H,1,5-8H2,2-3H3,(H,11,12).
What are the key properties of 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid?
2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5-ethylsulfonyl-2-methylpentanoic acid is sourced from PubChem (CID 102639600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).