calcium 2,2-diphenylpropanedioate

C15H10CaO4 — CID 153423965

IUPACcalcium 2,2-diphenylpropanedioate
SMILESO=C([O-])C(C(=O)[O-])(c1ccccc1)c1ccccc1.[Ca+2]
InChIInChI=1S/C15H12O4.Ca/c16-13(17)15(14(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H,16,17)(H,18,19);/q;+2/p-2
InChIKeyWCFBGYUDNCCTLE-UHFFFAOYSA-L
MW294.32 g/mol
LogP-0.91
Rot. Bonds4

About calcium 2,2-diphenylpropanedioate

calcium 2,2-diphenylpropanedioate (PubChem CID 153423965) has the molecular formula C15H10CaO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is calcium 2,2-diphenylpropanedioate.

Molecular Properties

Compound Namecalcium 2,2-diphenylpropanedioate
PubChem CID153423965
Molecular FormulaC15H10CaO4
Molecular Weight294.32 g/mol
Exact Mass294.02
IUPAC Namecalcium 2,2-diphenylpropanedioate
SMILESO=C([O-])C(C(=O)[O-])(c1ccccc1)c1ccccc1.[Ca+2]
InChIInChI=1S/C15H12O4.Ca/c16-13(17)15(14(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H,16,17)(H,18,19);/q;+2/p-2
InChIKeyWCFBGYUDNCCTLE-UHFFFAOYSA-L
XLogP-0.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
sodium 2-methyl-2-phenylpropanoate
CID 141248267
2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
calcium 2-tert-butyl-2-phenylpropanedioate
CID 153423901
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
calcium dibenzoate
CID 90470399
silver 2,2-dinitro-2-phenylacetate
CID 87172221
2-(2,3-dihydroxyphenyl)-2-phenylpropanedioic acid
CID 150062060
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
dipotassium;2-butyl-2-phenylpropanedioate
CID 139411291
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834

Frequently Asked Questions

What is the IUPAC name of calcium 2,2-diphenylpropanedioate?
The IUPAC name of calcium 2,2-diphenylpropanedioate (CID 153423965) is calcium 2,2-diphenylpropanedioate.
What is the SMILES notation for calcium 2,2-diphenylpropanedioate?
The canonical SMILES for calcium 2,2-diphenylpropanedioate is O=C([O-])C(C(=O)[O-])(c1ccccc1)c1ccccc1.[Ca+2].
What is the InChIKey of calcium 2,2-diphenylpropanedioate?
The InChIKey is WCFBGYUDNCCTLE-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H12O4.Ca/c16-13(17)15(14(18)19,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H,16,17)(H,18,19);/q;+2/p-2.
What are the key properties of calcium 2,2-diphenylpropanedioate?
calcium 2,2-diphenylpropanedioate has a molecular weight of 294.32 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,2-diphenylpropanedioate is sourced from PubChem (CID 153423965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).