acetyl acetate;1,2-dichloroethane

C6H10Cl2O3 — CID 161071038

IUPACacetyl acetate;1,2-dichloroethane
SMILESCC(=O)OC(C)=O.ClCCCl
InChIInChI=1S/C4H6O3.C2H4Cl2/c1-3(5)7-4(2)6;3-1-2-4/h1-2H3;1-2H2
InChIKeyUEQSWUVEGIIJQB-UHFFFAOYSA-N
MW201.05 g/mol
LogP1.56
Rot. Bonds1

About acetyl acetate;1,2-dichloroethane

acetyl acetate;1,2-dichloroethane (PubChem CID 161071038) has the molecular formula C6H10Cl2O3 and a molecular weight of 201.05 g/mol. Its IUPAC name is acetyl acetate;1,2-dichloroethane.

Molecular Properties

Compound Nameacetyl acetate;1,2-dichloroethane
PubChem CID161071038
Molecular FormulaC6H10Cl2O3
Molecular Weight201.05 g/mol
Exact Mass200.00
IUPAC Nameacetyl acetate;1,2-dichloroethane
SMILESCC(=O)OC(C)=O.ClCCCl
InChIInChI=1S/C4H6O3.C2H4Cl2/c1-3(5)7-4(2)6;3-1-2-4/h1-2H3;1-2H2
InChIKeyUEQSWUVEGIIJQB-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetyl acetate;(2-chloroacetyl) 2-chloroacetate
CID 88728166
acetyl acetate;1-chloropentane
CID 174369574
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
dicalcium;acetyl acetate;hydride
CID 174404063
acetyl chloride;1,2-dichloroethane
CID 159411616
acetyl acetate;carbanide;gold
CID 87857087
acetyl acetate;zinc;dihydrate
CID 174593639
aluminum;acetyl acetate;trichloride
CID 86584360
acetyl acetate;methoxymethane;propan-2-one
CID 158376836
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1,2-dichloroethane?
The IUPAC name of acetyl acetate;1,2-dichloroethane (CID 161071038) is acetyl acetate;1,2-dichloroethane.
What is the SMILES notation for acetyl acetate;1,2-dichloroethane?
The canonical SMILES for acetyl acetate;1,2-dichloroethane is CC(=O)OC(C)=O.ClCCCl.
What is the InChIKey of acetyl acetate;1,2-dichloroethane?
The InChIKey is UEQSWUVEGIIJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H4Cl2/c1-3(5)7-4(2)6;3-1-2-4/h1-2H3;1-2H2.
What are the key properties of acetyl acetate;1,2-dichloroethane?
acetyl acetate;1,2-dichloroethane has a molecular weight of 201.05 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1,2-dichloroethane is sourced from PubChem (CID 161071038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).