calcium bis(2-bromo-2-hydroxypropanoate)

C6H8Br2CaO6 — CID 171059437

IUPACcalcium bis(2-bromo-2-hydroxypropanoate)
SMILESCC(O)(Br)C(=O)[O-].CC(O)(Br)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C3H5BrO3.Ca/c2*1-3(4,7)2(5)6;/h2*7H,1H3,(H,5,6);/q;;+2/p-2
InChIKeyPNWRTZUWNQSLAA-UHFFFAOYSA-L
MW376.01 g/mol
LogP-2.70
Rot. Bonds2

About calcium bis(2-bromo-2-hydroxypropanoate)

calcium bis(2-bromo-2-hydroxypropanoate) (PubChem CID 171059437) has the molecular formula C6H8Br2CaO6 and a molecular weight of 376.01 g/mol. Its IUPAC name is calcium bis(2-bromo-2-hydroxypropanoate).

Molecular Properties

Compound Namecalcium bis(2-bromo-2-hydroxypropanoate)
PubChem CID171059437
Molecular FormulaC6H8Br2CaO6
Molecular Weight376.01 g/mol
Exact Mass373.83
IUPAC Namecalcium bis(2-bromo-2-hydroxypropanoate)
SMILESCC(O)(Br)C(=O)[O-].CC(O)(Br)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C3H5BrO3.Ca/c2*1-3(4,7)2(5)6;/h2*7H,1H3,(H,5,6);/q;;+2/p-2
InChIKeyPNWRTZUWNQSLAA-UHFFFAOYSA-L
XLogP-2.70
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.01
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-bromo-2-methylpropanoate);iron;hydrate
CID 139249335
2-bromo-2-hydroxypropanoic acid
CID 88707429
iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
CID 146681285
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
azanium 2-hydroxy-2-sulfanylpropanoate
CID 141036862
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
dipotassium;2,2-dimethylpropanedioate
CID 87067111
dialuminum;tris(2,2-dimethylpropanedioate)
CID 160958498
copper 2,2-dimethylpropanedioate
CID 88802618
(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate
CID 132502832

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-bromo-2-hydroxypropanoate)?
The IUPAC name of calcium bis(2-bromo-2-hydroxypropanoate) (CID 171059437) is calcium bis(2-bromo-2-hydroxypropanoate).
What is the SMILES notation for calcium bis(2-bromo-2-hydroxypropanoate)?
The canonical SMILES for calcium bis(2-bromo-2-hydroxypropanoate) is CC(O)(Br)C(=O)[O-].CC(O)(Br)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-bromo-2-hydroxypropanoate)?
The InChIKey is PNWRTZUWNQSLAA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H5BrO3.Ca/c2*1-3(4,7)2(5)6;/h2*7H,1H3,(H,5,6);/q;;+2/p-2.
What are the key properties of calcium bis(2-bromo-2-hydroxypropanoate)?
calcium bis(2-bromo-2-hydroxypropanoate) has a molecular weight of 376.01 g/mol, XLogP of -2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-bromo-2-hydroxypropanoate) is sourced from PubChem (CID 171059437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).