3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate

C8H12Cl2O4 — CID 3707905

IUPAC3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate
SMILESCC(OC(=O)CCl)C(C)OC(=O)CCl
InChIInChI=1S/C8H12Cl2O4/c1-5(13-7(11)3-9)6(2)14-8(12)4-10/h5-6H,3-4H2,1-2H3
InChIKeyGQLLNRQZPDXYSF-UHFFFAOYSA-N
MW243.09 g/mol
LogP1.33
Rot. Bonds5

About 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate

3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate (PubChem CID 3707905) has the molecular formula C8H12Cl2O4 and a molecular weight of 243.09 g/mol. Its IUPAC name is 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate.

Molecular Properties

Compound Name3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate
PubChem CID3707905
Molecular FormulaC8H12Cl2O4
Molecular Weight243.09 g/mol
Exact Mass242.01
IUPAC Name3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate
SMILESCC(OC(=O)CCl)C(C)OC(=O)CCl
InChIInChI=1S/C8H12Cl2O4/c1-5(13-7(11)3-9)6(2)14-8(12)4-10/h5-6H,3-4H2,1-2H3
InChIKeyGQLLNRQZPDXYSF-UHFFFAOYSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate?
The IUPAC name of 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate (CID 3707905) is 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate.
What is the SMILES notation for 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate?
The canonical SMILES for 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate is CC(OC(=O)CCl)C(C)OC(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate?
The InChIKey is GQLLNRQZPDXYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O4/c1-5(13-7(11)3-9)6(2)14-8(12)4-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate?
3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate has a molecular weight of 243.09 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)oxybutan-2-yl 2-chloroacetate is sourced from PubChem (CID 3707905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).