2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid

C12H24O3S — CID 114992421

IUPAC2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid
SMILESCCC(C)CC(CC)(SCCOC)C(=O)O
InChIInChI=1S/C12H24O3S/c1-5-10(3)9-12(6-2,11(13)14)16-8-7-15-4/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyCJXZKHFQOAHKCC-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.04
Rot. Bonds9

About 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid

2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid (PubChem CID 114992421) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid
PubChem CID114992421
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid
SMILESCCC(C)CC(CC)(SCCOC)C(=O)O
InChIInChI=1S/C12H24O3S/c1-5-10(3)9-12(6-2,11(13)14)16-8-7-15-4/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyCJXZKHFQOAHKCC-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid?
The IUPAC name of 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid (CID 114992421) is 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid?
The canonical SMILES for 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid is CCC(C)CC(CC)(SCCOC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid?
The InChIKey is CJXZKHFQOAHKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-5-10(3)9-12(6-2,11(13)14)16-8-7-15-4/h10H,5-9H2,1-4H3,(H,13,14).
What are the key properties of 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid?
2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid has a molecular weight of 248.39 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid is sourced from PubChem (CID 114992421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).