(2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate

C5H2Cl4O5 — CID 87197382

IUPAC(2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate
SMILESO=C(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl
InChIInChI=1S/C5H2Cl4O5/c6-1(7)3(10)13-5(12)14-4(11)2(8)9/h1-2H
InChIKeyVQUAMWXPNUWSSG-UHFFFAOYSA-N
MW283.88 g/mol
LogP1.80
Rot. Bonds2

About (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate

(2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate (PubChem CID 87197382) has the molecular formula C5H2Cl4O5 and a molecular weight of 283.88 g/mol. Its IUPAC name is (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate.

Molecular Properties

Compound Name(2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate
PubChem CID87197382
Molecular FormulaC5H2Cl4O5
Molecular Weight283.88 g/mol
Exact Mass281.87
IUPAC Name(2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate
SMILESO=C(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl
InChIInChI=1S/C5H2Cl4O5/c6-1(7)3(10)13-5(12)14-4(11)2(8)9/h1-2H
InChIKeyVQUAMWXPNUWSSG-UHFFFAOYSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.88
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

chloro 2,2-dichloroacetate;hydride;rubidium(1+)
CID 173369816
dicarboxy carbonate
CID 18671322
dicarboxy carbonate;manganese
CID 174775106
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
1-chloropropyl 2,2-dichloroacetate
CID 13030332
bis(2-chloro-3-methylbutyl) carbonate
CID 162517104
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
azane;dicarboxy carbonate;zinc
CID 174882061
carboxy carboxyoxycarbonyl carbonate;hafnium;tantalum
CID 175230414
magnesium;bis(barium(2+));dicarboxy carbonate;hydride
CID 174349687
disodium;copper;dicarboxy carbonate;hydride
CID 175456993

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate?
The IUPAC name of (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate (CID 87197382) is (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate.
What is the SMILES notation for (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate?
The canonical SMILES for (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate is O=C(OC(=O)C(Cl)Cl)OC(=O)C(Cl)Cl.
What is the InChIKey of (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate?
The InChIKey is VQUAMWXPNUWSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl4O5/c6-1(7)3(10)13-5(12)14-4(11)2(8)9/h1-2H.
What are the key properties of (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate?
(2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate has a molecular weight of 283.88 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloroacetyl)oxycarbonyl 2,2-dichloroacetate is sourced from PubChem (CID 87197382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).