methyl 4-chloro-2-methoxybutanoate

C6H11ClO3 — CID 55302775

IUPACmethyl 4-chloro-2-methoxybutanoate
SMILESCOC(=O)C(CCCl)OC
InChIInChI=1S/C6H11ClO3/c1-9-5(3-4-7)6(8)10-2/h5H,3-4H2,1-2H3
InChIKeyPQHWUVOVIKAQQF-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.80
Rot. Bonds4

About methyl 4-chloro-2-methoxybutanoate

methyl 4-chloro-2-methoxybutanoate (PubChem CID 55302775) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is methyl 4-chloro-2-methoxybutanoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-methoxybutanoate
PubChem CID55302775
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Namemethyl 4-chloro-2-methoxybutanoate
SMILESCOC(=O)C(CCCl)OC
InChIInChI=1S/C6H11ClO3/c1-9-5(3-4-7)6(8)10-2/h5H,3-4H2,1-2H3
InChIKeyPQHWUVOVIKAQQF-UHFFFAOYSA-N
XLogP0.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.80
H-Bond Donors ≤ 50
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 methyl 4-chloro-2-methoxybutanoate?
The IUPAC name of methyl 4-chloro-2-methoxybutanoate (CID 55302775) is methyl 4-chloro-2-methoxybutanoate.
What is the SMILES notation for methyl 4-chloro-2-methoxybutanoate?
The canonical SMILES for methyl 4-chloro-2-methoxybutanoate is COC(=O)C(CCCl)OC.
What is the InChIKey of methyl 4-chloro-2-methoxybutanoate?
The InChIKey is PQHWUVOVIKAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-9-5(3-4-7)6(8)10-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 4-chloro-2-methoxybutanoate?
methyl 4-chloro-2-methoxybutanoate has a molecular weight of 166.60 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-methoxybutanoate is sourced from PubChem (CID 55302775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).