acetyl acetate;(2-chloroacetyl) 2-chloroacetate

C12H16Cl2O9 — CID 88728166

IUPACacetyl acetate;(2-chloroacetyl) 2-chloroacetate
SMILESCC(=O)OC(C)=O.CC(=O)OC(C)=O.O=C(CCl)OC(=O)CCl
InChIInChI=1S/C4H4Cl2O3.2C4H6O3/c5-1-3(7)9-4(8)2-6;2*1-3(5)7-4(2)6/h1-2H2;2*1-2H3
InChIKeyMCJVZZKSCAJBQE-UHFFFAOYSA-N
MW375.16 g/mol
LogP0.73
Rot. Bonds2

About acetyl acetate;(2-chloroacetyl) 2-chloroacetate

acetyl acetate;(2-chloroacetyl) 2-chloroacetate (PubChem CID 88728166) has the molecular formula C12H16Cl2O9 and a molecular weight of 375.16 g/mol. Its IUPAC name is acetyl acetate;(2-chloroacetyl) 2-chloroacetate.

Molecular Properties

Compound Nameacetyl acetate;(2-chloroacetyl) 2-chloroacetate
PubChem CID88728166
Molecular FormulaC12H16Cl2O9
Molecular Weight375.16 g/mol
Exact Mass374.02
IUPAC Nameacetyl acetate;(2-chloroacetyl) 2-chloroacetate
SMILESCC(=O)OC(C)=O.CC(=O)OC(C)=O.O=C(CCl)OC(=O)CCl
InChIInChI=1S/C4H4Cl2O3.2C4H6O3/c5-1-3(7)9-4(8)2-6;2*1-3(5)7-4(2)6/h1-2H2;2*1-2H3
InChIKeyMCJVZZKSCAJBQE-UHFFFAOYSA-N
XLogP0.73
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 acetyl acetate;(2-chloroacetyl) 2-chloroacetate?
The IUPAC name of acetyl acetate;(2-chloroacetyl) 2-chloroacetate (CID 88728166) is acetyl acetate;(2-chloroacetyl) 2-chloroacetate.
What is the SMILES notation for acetyl acetate;(2-chloroacetyl) 2-chloroacetate?
The canonical SMILES for acetyl acetate;(2-chloroacetyl) 2-chloroacetate is CC(=O)OC(C)=O.CC(=O)OC(C)=O.O=C(CCl)OC(=O)CCl.
What is the InChIKey of acetyl acetate;(2-chloroacetyl) 2-chloroacetate?
The InChIKey is MCJVZZKSCAJBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O3.2C4H6O3/c5-1-3(7)9-4(8)2-6;2*1-3(5)7-4(2)6/h1-2H2;2*1-2H3.
What are the key properties of acetyl acetate;(2-chloroacetyl) 2-chloroacetate?
acetyl acetate;(2-chloroacetyl) 2-chloroacetate has a molecular weight of 375.16 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;(2-chloroacetyl) 2-chloroacetate is sourced from PubChem (CID 88728166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).