calcium;3-carboxybenzoate;hydroxide

C8H6CaO5 — CID 140685957

IUPACcalcium;3-carboxybenzoate;hydroxide
SMILESO=C([O-])c1cccc(C(=O)O)c1.[Ca+2].[OH-]
InChIInChI=1S/C8H6O4.Ca.H2O/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H2/q;+2;/p-2
InChIKeyRNERRADWULVKLA-UHFFFAOYSA-L
MW222.21 g/mol
LogP-0.81
Rot. Bonds2

About calcium;3-carboxybenzoate;hydroxide

calcium;3-carboxybenzoate;hydroxide (PubChem CID 140685957) has the molecular formula C8H6CaO5 and a molecular weight of 222.21 g/mol. Its IUPAC name is calcium;3-carboxybenzoate;hydroxide.

Molecular Properties

Compound Namecalcium;3-carboxybenzoate;hydroxide
PubChem CID140685957
Molecular FormulaC8H6CaO5
Molecular Weight222.21 g/mol
Exact Mass221.98
IUPAC Namecalcium;3-carboxybenzoate;hydroxide
SMILESO=C([O-])c1cccc(C(=O)O)c1.[Ca+2].[OH-]
InChIInChI=1S/C8H6O4.Ca.H2O/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H2/q;+2;/p-2
InChIKeyRNERRADWULVKLA-UHFFFAOYSA-L
XLogP-0.81
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze calcium;3-carboxybenzoate;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 3-carboxybenzoate
CID 23668865
potassium;3-carboxybenzoate;triphenylphosphanium;hydroxide
CID 159149047
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147

Frequently Asked Questions

What is the IUPAC name of calcium;3-carboxybenzoate;hydroxide?
The IUPAC name of calcium;3-carboxybenzoate;hydroxide (CID 140685957) is calcium;3-carboxybenzoate;hydroxide.
What is the SMILES notation for calcium;3-carboxybenzoate;hydroxide?
The canonical SMILES for calcium;3-carboxybenzoate;hydroxide is O=C([O-])c1cccc(C(=O)O)c1.[Ca+2].[OH-].
What is the InChIKey of calcium;3-carboxybenzoate;hydroxide?
The InChIKey is RNERRADWULVKLA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4.Ca.H2O/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H2/q;+2;/p-2.
What are the key properties of calcium;3-carboxybenzoate;hydroxide?
calcium;3-carboxybenzoate;hydroxide has a molecular weight of 222.21 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-carboxybenzoate;hydroxide is sourced from PubChem (CID 140685957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).