dimethyl 2-chloro-2-ethylpropanedioate

C7H11ClO4 — CID 83671644

IUPACdimethyl 2-chloro-2-ethylpropanedioate
SMILESCCC(Cl)(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11ClO4/c1-4-7(8,5(9)11-2)6(10)12-3/h4H2,1-3H3
InChIKeyAUDVLNTWFLIZMR-UHFFFAOYSA-N
MW194.61 g/mol
LogP0.72
Rot. Bonds3

About dimethyl 2-chloro-2-ethylpropanedioate

dimethyl 2-chloro-2-ethylpropanedioate (PubChem CID 83671644) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is dimethyl 2-chloro-2-ethylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-chloro-2-ethylpropanedioate
PubChem CID83671644
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Namedimethyl 2-chloro-2-ethylpropanedioate
SMILESCCC(Cl)(C(=O)OC)C(=O)OC
InChIInChI=1S/C7H11ClO4/c1-4-7(8,5(9)11-2)6(10)12-3/h4H2,1-3H3
InChIKeyAUDVLNTWFLIZMR-UHFFFAOYSA-N
XLogP0.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-chloro-2-ethylpropanedioate?
The IUPAC name of dimethyl 2-chloro-2-ethylpropanedioate (CID 83671644) is dimethyl 2-chloro-2-ethylpropanedioate.
What is the SMILES notation for dimethyl 2-chloro-2-ethylpropanedioate?
The canonical SMILES for dimethyl 2-chloro-2-ethylpropanedioate is CCC(Cl)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-chloro-2-ethylpropanedioate?
The InChIKey is AUDVLNTWFLIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-4-7(8,5(9)11-2)6(10)12-3/h4H2,1-3H3.
What are the key properties of dimethyl 2-chloro-2-ethylpropanedioate?
dimethyl 2-chloro-2-ethylpropanedioate has a molecular weight of 194.61 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-chloro-2-ethylpropanedioate is sourced from PubChem (CID 83671644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).