2-(2-chloroethoxy)-2-ethylbutanoic acid

C8H15ClO3 — CID 83226256

IUPAC2-(2-chloroethoxy)-2-ethylbutanoic acid
SMILESCCC(CC)(OCCCl)C(=O)O
InChIInChI=1S/C8H15ClO3/c1-3-8(4-2,7(10)11)12-6-5-9/h3-6H2,1-2H3,(H,10,11)
InChIKeyQECVDHGSHZVUTE-UHFFFAOYSA-N
MW194.66 g/mol
LogP1.89
Rot. Bonds6

About 2-(2-chloroethoxy)-2-ethylbutanoic acid

2-(2-chloroethoxy)-2-ethylbutanoic acid (PubChem CID 83226256) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(2-chloroethoxy)-2-ethylbutanoic acid
PubChem CID83226256
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Name2-(2-chloroethoxy)-2-ethylbutanoic acid
SMILESCCC(CC)(OCCCl)C(=O)O
InChIInChI=1S/C8H15ClO3/c1-3-8(4-2,7(10)11)12-6-5-9/h3-6H2,1-2H3,(H,10,11)
InChIKeyQECVDHGSHZVUTE-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-2-ethylbutanoic acid?
The IUPAC name of 2-(2-chloroethoxy)-2-ethylbutanoic acid (CID 83226256) is 2-(2-chloroethoxy)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(2-chloroethoxy)-2-ethylbutanoic acid?
The canonical SMILES for 2-(2-chloroethoxy)-2-ethylbutanoic acid is CCC(CC)(OCCCl)C(=O)O.
What is the InChIKey of 2-(2-chloroethoxy)-2-ethylbutanoic acid?
The InChIKey is QECVDHGSHZVUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-3-8(4-2,7(10)11)12-6-5-9/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-chloroethoxy)-2-ethylbutanoic acid?
2-(2-chloroethoxy)-2-ethylbutanoic acid has a molecular weight of 194.66 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-2-ethylbutanoic acid is sourced from PubChem (CID 83226256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).