carboxyoxy 2,2-dichloroethyl carbonate

C4H4Cl2O6 — CID 88516033

IUPACcarboxyoxy 2,2-dichloroethyl carbonate
SMILESO=C(O)OOC(=O)OCC(Cl)Cl
InChIInChI=1S/C4H4Cl2O6/c5-2(6)1-10-4(9)12-11-3(7)8/h2H,1H2,(H,7,8)
InChIKeyVTCADLIXKSSDSV-UHFFFAOYSA-N
MW218.98 g/mol
LogP1.55
Rot. Bonds2

About carboxyoxy 2,2-dichloroethyl carbonate

carboxyoxy 2,2-dichloroethyl carbonate (PubChem CID 88516033) has the molecular formula C4H4Cl2O6 and a molecular weight of 218.98 g/mol. Its IUPAC name is carboxyoxy 2,2-dichloroethyl carbonate.

Molecular Properties

Compound Namecarboxyoxy 2,2-dichloroethyl carbonate
PubChem CID88516033
Molecular FormulaC4H4Cl2O6
Molecular Weight218.98 g/mol
Exact Mass217.94
IUPAC Namecarboxyoxy 2,2-dichloroethyl carbonate
SMILESO=C(O)OOC(=O)OCC(Cl)Cl
InChIInChI=1S/C4H4Cl2O6/c5-2(6)1-10-4(9)12-11-3(7)8/h2H,1H2,(H,7,8)
InChIKeyVTCADLIXKSSDSV-UHFFFAOYSA-N
XLogP1.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.98
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,1-dichloro-2-hydroperoxyethane
CID 88516032
carboxyoxy 2-(2-methoxyethoxy)ethyl carbonate
CID 118305942
carboxyoxy hydrogen carbonate;neodymium
CID 174688278
CID 87206652
CID 87206652
carboxyoxy dodecyl carbonate
CID 89262401
dicalcium;carboxyoxy hydrogen carbonate;hydride
CID 173048149
(3-methoxy-2-methylbutoxy)carbonyloxy (3-methoxy-2-methylbutyl) carbonate
CID 139761733
2,2-dichloroethyl 2-phenylacetate
CID 102088308
carboxyoxy (3-methoxy-3-methylbutyl) carbonate
CID 87697093
bis(2-chloro-3-methylbutyl) carbonate
CID 162517104
2-methylpropyl propan-2-yloxy carbonate
CID 150489292
2,2-dichloroethyl hexadecanoate
CID 527760

Frequently Asked Questions

What is the IUPAC name of carboxyoxy 2,2-dichloroethyl carbonate?
The IUPAC name of carboxyoxy 2,2-dichloroethyl carbonate (CID 88516033) is carboxyoxy 2,2-dichloroethyl carbonate.
What is the SMILES notation for carboxyoxy 2,2-dichloroethyl carbonate?
The canonical SMILES for carboxyoxy 2,2-dichloroethyl carbonate is O=C(O)OOC(=O)OCC(Cl)Cl.
What is the InChIKey of carboxyoxy 2,2-dichloroethyl carbonate?
The InChIKey is VTCADLIXKSSDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O6/c5-2(6)1-10-4(9)12-11-3(7)8/h2H,1H2,(H,7,8).
What are the key properties of carboxyoxy 2,2-dichloroethyl carbonate?
carboxyoxy 2,2-dichloroethyl carbonate has a molecular weight of 218.98 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxyoxy 2,2-dichloroethyl carbonate is sourced from PubChem (CID 88516033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).