4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid

C13H26O3S — CID 121479548

IUPAC4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid
SMILESCCOCCSC(C)(C)CC(C)(CC)C(=O)O
InChIInChI=1S/C13H26O3S/c1-6-13(5,11(14)15)10-12(3,4)17-9-8-16-7-2/h6-10H2,1-5H3,(H,14,15)
InChIKeyKIMPQXOVSJUHRJ-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.43
Rot. Bonds9

About 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid

4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid (PubChem CID 121479548) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid
PubChem CID121479548
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid
SMILESCCOCCSC(C)(C)CC(C)(CC)C(=O)O
InChIInChI=1S/C13H26O3S/c1-6-13(5,11(14)15)10-12(3,4)17-9-8-16-7-2/h6-10H2,1-5H3,(H,14,15)
InChIKeyKIMPQXOVSJUHRJ-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.43
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 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid?
The IUPAC name of 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid (CID 121479548) is 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid.
What is the SMILES notation for 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid?
The canonical SMILES for 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid is CCOCCSC(C)(C)CC(C)(CC)C(=O)O.
What is the InChIKey of 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid?
The InChIKey is KIMPQXOVSJUHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-6-13(5,11(14)15)10-12(3,4)17-9-8-16-7-2/h6-10H2,1-5H3,(H,14,15).
What are the key properties of 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid?
4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid has a molecular weight of 262.41 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylsulfanyl)-2-ethyl-2,4-dimethylpentanoic acid is sourced from PubChem (CID 121479548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).