calcium bis(2-iodopropanoate)

C6H8CaI2O4 — CID 88606274

IUPACcalcium bis(2-iodopropanoate)
SMILESCC(I)C(=O)[O-].CC(I)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C3H5IO2.Ca/c2*1-2(4)3(5)6;/h2*2H,1H3,(H,5,6);/q;;+2/p-2
InChIKeyZKFDHVMOPYPGMX-UHFFFAOYSA-L
MW438.01 g/mol
LogP-1.26
Rot. Bonds2

About calcium bis(2-iodopropanoate)

calcium bis(2-iodopropanoate) (PubChem CID 88606274) has the molecular formula C6H8CaI2O4 and a molecular weight of 438.01 g/mol. Its IUPAC name is calcium bis(2-iodopropanoate).

Molecular Properties

Compound Namecalcium bis(2-iodopropanoate)
PubChem CID88606274
Molecular FormulaC6H8CaI2O4
Molecular Weight438.01 g/mol
Exact Mass437.81
IUPAC Namecalcium bis(2-iodopropanoate)
SMILESCC(I)C(=O)[O-].CC(I)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C3H5IO2.Ca/c2*1-2(4)3(5)6;/h2*2H,1H3,(H,5,6);/q;;+2/p-2
InChIKeyZKFDHVMOPYPGMX-UHFFFAOYSA-L
XLogP-1.26
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.01
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2-methylpropanoate)
CID 102602609
magnesium;bis(2-hydroxypropanoate);hexahydrate
CID 172783503
dicalcium;2-hydroxypropanoate;carbonate
CID 19973760
calcium;2-hydroxypropanoate;trihydrate
CID 23621454
calcium;bis(2-hydroxypropanoate);pentahydrate
CID 12598284
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
(2R,3R)-2,3-dimethylbutanedioate
CID 6950213
dilithium;2-methylpropanedioate
CID 87066943
disilver;2-methylpropanedioate
CID 121393244
(2R,4S)-2,4-diiodopentan-3-one
CID 14977100
dilithium bis(2-methylpropanoate)
CID 86626069

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-iodopropanoate)?
The IUPAC name of calcium bis(2-iodopropanoate) (CID 88606274) is calcium bis(2-iodopropanoate).
What is the SMILES notation for calcium bis(2-iodopropanoate)?
The canonical SMILES for calcium bis(2-iodopropanoate) is CC(I)C(=O)[O-].CC(I)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-iodopropanoate)?
The InChIKey is ZKFDHVMOPYPGMX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H5IO2.Ca/c2*1-2(4)3(5)6;/h2*2H,1H3,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium bis(2-iodopropanoate)?
calcium bis(2-iodopropanoate) has a molecular weight of 438.01 g/mol, XLogP of -1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-iodopropanoate) is sourced from PubChem (CID 88606274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).