2-(2-chloroethoxy)-2-methylbutanoic acid

C7H13ClO3 — CID 83225033

IUPAC2-(2-chloroethoxy)-2-methylbutanoic acid
SMILESCCC(C)(OCCCl)C(=O)O
InChIInChI=1S/C7H13ClO3/c1-3-7(2,6(9)10)11-5-4-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyUMFROOWWCKTROU-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.50
Rot. Bonds5

About 2-(2-chloroethoxy)-2-methylbutanoic acid

2-(2-chloroethoxy)-2-methylbutanoic acid (PubChem CID 83225033) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-chloroethoxy)-2-methylbutanoic acid
PubChem CID83225033
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name2-(2-chloroethoxy)-2-methylbutanoic acid
SMILESCCC(C)(OCCCl)C(=O)O
InChIInChI=1S/C7H13ClO3/c1-3-7(2,6(9)10)11-5-4-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyUMFROOWWCKTROU-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.50
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-methylbutanoic acid?
The IUPAC name of 2-(2-chloroethoxy)-2-methylbutanoic acid (CID 83225033) is 2-(2-chloroethoxy)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2-chloroethoxy)-2-methylbutanoic acid?
The canonical SMILES for 2-(2-chloroethoxy)-2-methylbutanoic acid is CCC(C)(OCCCl)C(=O)O.
What is the InChIKey of 2-(2-chloroethoxy)-2-methylbutanoic acid?
The InChIKey is UMFROOWWCKTROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-3-7(2,6(9)10)11-5-4-8/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(2-chloroethoxy)-2-methylbutanoic acid?
2-(2-chloroethoxy)-2-methylbutanoic acid has a molecular weight of 180.63 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-2-methylbutanoic acid is sourced from PubChem (CID 83225033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).