calcium bis(2,2-dichloroacetate)

C4H2CaCl4O4 — CID 56953502

IUPACcalcium bis(2,2-dichloroacetate)
SMILESO=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Ca+2]
InChIInChI=1S/2C2H2Cl2O2.Ca/c2*3-1(4)2(5)6;/h2*1H,(H,5,6);/q;;+2/p-2
InChIKeyCIIDPHGZSTZHSG-UHFFFAOYSA-L
MW295.95 g/mol
LogP-1.30
Rot. Bonds2

About calcium bis(2,2-dichloroacetate)

calcium bis(2,2-dichloroacetate) (PubChem CID 56953502) has the molecular formula C4H2CaCl4O4 and a molecular weight of 295.95 g/mol. Its IUPAC name is calcium bis(2,2-dichloroacetate).

Molecular Properties

Compound Namecalcium bis(2,2-dichloroacetate)
PubChem CID56953502
Molecular FormulaC4H2CaCl4O4
Molecular Weight295.95 g/mol
Exact Mass293.83
IUPAC Namecalcium bis(2,2-dichloroacetate)
SMILESO=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Ca+2]
InChIInChI=1S/2C2H2Cl2O2.Ca/c2*3-1(4)2(5)6;/h2*1H,(H,5,6);/q;;+2/p-2
InChIKeyCIIDPHGZSTZHSG-UHFFFAOYSA-L
XLogP-1.30
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.95
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-dichloroacetate);nickel(2+)
CID 18984292
cobalt(2+);bis(2,2-dichloroacetate)
CID 18984290
bis(2,2-dichloroacetate);iron(2+)
CID 18984297
2-chloropropanedioate
CID 19901306
(2R)-2-bromo-2-chloroacetate
CID 11904280
disodium;2-chloropropanedioate
CID 118724292
calcium bis(2-methylpropanoate)
CID 102602609
2-chloro-3-methylbutanoate
CID 19083669
3-chloro-2-methylbutanoate
CID 19773769
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443
calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159
calcium 2-bromopropanedioate
CID 153352123

Frequently Asked Questions

What is the IUPAC name of calcium bis(2,2-dichloroacetate)?
The IUPAC name of calcium bis(2,2-dichloroacetate) (CID 56953502) is calcium bis(2,2-dichloroacetate).
What is the SMILES notation for calcium bis(2,2-dichloroacetate)?
The canonical SMILES for calcium bis(2,2-dichloroacetate) is O=C([O-])C(Cl)Cl.O=C([O-])C(Cl)Cl.[Ca+2].
What is the InChIKey of calcium bis(2,2-dichloroacetate)?
The InChIKey is CIIDPHGZSTZHSG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H2Cl2O2.Ca/c2*3-1(4)2(5)6;/h2*1H,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium bis(2,2-dichloroacetate)?
calcium bis(2,2-dichloroacetate) has a molecular weight of 295.95 g/mol, XLogP of -1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,2-dichloroacetate) is sourced from PubChem (CID 56953502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).