2-chloroethyl 2-hydroxy-3-methylbutanoate

C7H13ClO3 — CID 18953225

IUPAC2-chloroethyl 2-hydroxy-3-methylbutanoate
SMILESCC(C)C(O)C(=O)OCCCl
InChIInChI=1S/C7H13ClO3/c1-5(2)6(9)7(10)11-4-3-8/h5-6,9H,3-4H2,1-2H3
InChIKeySDCAYYKUPQRJAF-UHFFFAOYSA-N
MW180.63 g/mol
LogP0.79
Rot. Bonds4

About 2-chloroethyl 2-hydroxy-3-methylbutanoate

2-chloroethyl 2-hydroxy-3-methylbutanoate (PubChem CID 18953225) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is 2-chloroethyl 2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name2-chloroethyl 2-hydroxy-3-methylbutanoate
PubChem CID18953225
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name2-chloroethyl 2-hydroxy-3-methylbutanoate
SMILESCC(C)C(O)C(=O)OCCCl
InChIInChI=1S/C7H13ClO3/c1-5(2)6(9)7(10)11-4-3-8/h5-6,9H,3-4H2,1-2H3
InChIKeySDCAYYKUPQRJAF-UHFFFAOYSA-N
XLogP0.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloroethyl 2-hydroxy-3-methylbutanoate?
The IUPAC name of 2-chloroethyl 2-hydroxy-3-methylbutanoate (CID 18953225) is 2-chloroethyl 2-hydroxy-3-methylbutanoate.
What is the SMILES notation for 2-chloroethyl 2-hydroxy-3-methylbutanoate?
The canonical SMILES for 2-chloroethyl 2-hydroxy-3-methylbutanoate is CC(C)C(O)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 2-hydroxy-3-methylbutanoate?
The InChIKey is SDCAYYKUPQRJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-5(2)6(9)7(10)11-4-3-8/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 2-chloroethyl 2-hydroxy-3-methylbutanoate?
2-chloroethyl 2-hydroxy-3-methylbutanoate has a molecular weight of 180.63 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 18953225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).