3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid

C10H18O4S — CID 88995605

IUPAC3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid
SMILESC=CCC(CC)C(C)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H18O4S/c1-5-7-8(6-2)10(3,9(11)12)15(4,13)14/h5,8H,1,6-7H2,2-4H3,(H,11,12)
InChIKeyGTBAJKQTLLJWLV-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.48
Rot. Bonds6

About 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid

3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid (PubChem CID 88995605) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid
PubChem CID88995605
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid
SMILESC=CCC(CC)C(C)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H18O4S/c1-5-7-8(6-2)10(3,9(11)12)15(4,13)14/h5,8H,1,6-7H2,2-4H3,(H,11,12)
InChIKeyGTBAJKQTLLJWLV-UHFFFAOYSA-N
XLogP1.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid?
The IUPAC name of 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid (CID 88995605) is 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid.
What is the SMILES notation for 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid?
The canonical SMILES for 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid is C=CCC(CC)C(C)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid?
The InChIKey is GTBAJKQTLLJWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-5-7-8(6-2)10(3,9(11)12)15(4,13)14/h5,8H,1,6-7H2,2-4H3,(H,11,12).
What are the key properties of 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid?
3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-2-methylsulfonylhex-5-enoic acid is sourced from PubChem (CID 88995605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).