(2-acetyloxy-1,2-dichloroethyl) acetate

C6H8Cl2O4 — CID 536148

IUPAC(2-acetyloxy-1,2-dichloroethyl) acetate
SMILESCC(=O)OC(Cl)C(Cl)OC(C)=O
InChIInChI=1S/C6H8Cl2O4/c1-3(9)11-5(7)6(8)12-4(2)10/h5-6H,1-2H3
InChIKeyIKRUPSGLJUNOCS-UHFFFAOYSA-N
MW215.03 g/mol
LogP1.24
Rot. Bonds3

About (2-acetyloxy-1,2-dichloroethyl) acetate

(2-acetyloxy-1,2-dichloroethyl) acetate (PubChem CID 536148) has the molecular formula C6H8Cl2O4 and a molecular weight of 215.03 g/mol. Its IUPAC name is (2-acetyloxy-1,2-dichloroethyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-1,2-dichloroethyl) acetate
PubChem CID536148
Molecular FormulaC6H8Cl2O4
Molecular Weight215.03 g/mol
Exact Mass213.98
IUPAC Name(2-acetyloxy-1,2-dichloroethyl) acetate
SMILESCC(=O)OC(Cl)C(Cl)OC(C)=O
InChIInChI=1S/C6H8Cl2O4/c1-3(9)11-5(7)6(8)12-4(2)10/h5-6H,1-2H3
InChIKeyIKRUPSGLJUNOCS-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.03
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-acetyloxy-1,2-dichloroethyl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
(1,1,3-trichloro-3-oxopropan-2-yl) acetate
CID 174873881
2-chloropropane;methyl acetate
CID 157293612
propan-2-yl acetate;hydrochloride
CID 87336432
1-(1,2-dichloroethoxy)ethyl acetate
CID 19766036
1-dichlorosilylethyl acetate
CID 173076621
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
[(1R)-1-amino-2-methylsulfanylethyl] acetate
CID 174338893
propane;propan-2-yl acetate
CID 23325886
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-1,2-dichloroethyl) acetate?
The IUPAC name of (2-acetyloxy-1,2-dichloroethyl) acetate (CID 536148) is (2-acetyloxy-1,2-dichloroethyl) acetate.
What is the SMILES notation for (2-acetyloxy-1,2-dichloroethyl) acetate?
The canonical SMILES for (2-acetyloxy-1,2-dichloroethyl) acetate is CC(=O)OC(Cl)C(Cl)OC(C)=O.
What is the InChIKey of (2-acetyloxy-1,2-dichloroethyl) acetate?
The InChIKey is IKRUPSGLJUNOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O4/c1-3(9)11-5(7)6(8)12-4(2)10/h5-6H,1-2H3.
What are the key properties of (2-acetyloxy-1,2-dichloroethyl) acetate?
(2-acetyloxy-1,2-dichloroethyl) acetate has a molecular weight of 215.03 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-1,2-dichloroethyl) acetate is sourced from PubChem (CID 536148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).