calcium 2-tert-butyl-2-phenylpropanedioate

C13H14CaO4 — CID 153423901

IUPACcalcium 2-tert-butyl-2-phenylpropanedioate
SMILESCC(C)(C)C(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C13H16O4.Ca/c1-12(2,3)13(10(14)15,11(16)17)9-7-5-4-6-8-9;/h4-8H,1-3H3,(H,14,15)(H,16,17);/q;+2/p-2
InChIKeyUMROLGMWRUWDCA-UHFFFAOYSA-L
MW274.33 g/mol
LogP-0.91
Rot. Bonds3

About calcium 2-tert-butyl-2-phenylpropanedioate

calcium 2-tert-butyl-2-phenylpropanedioate (PubChem CID 153423901) has the molecular formula C13H14CaO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is calcium 2-tert-butyl-2-phenylpropanedioate.

Molecular Properties

Compound Namecalcium 2-tert-butyl-2-phenylpropanedioate
PubChem CID153423901
Molecular FormulaC13H14CaO4
Molecular Weight274.33 g/mol
Exact Mass274.05
IUPAC Namecalcium 2-tert-butyl-2-phenylpropanedioate
SMILESCC(C)(C)C(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C13H16O4.Ca/c1-12(2,3)13(10(14)15,11(16)17)9-7-5-4-6-8-9;/h4-8H,1-3H3,(H,14,15)(H,16,17);/q;+2/p-2
InChIKeyUMROLGMWRUWDCA-UHFFFAOYSA-L
XLogP-0.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
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

lithium;potassium;2-tert-butyl-2-phenylpropanedioic acid;hydride
CID 174967974
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
sodium 2-methyl-2-phenylpropanoate
CID 141248267
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
calcium 2,2-diphenylpropanedioate
CID 153423965
2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
(2R)-3,3,3-trifluoro-2-methyl-2-phenylpropanoate
CID 101271066
ethane;2-phenylpropan-2-ylbenzene;acetate
CID 167579549
potassium;sodium;2-phenyl-2-propan-2-ylpropanedioate
CID 139411731
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
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-tert-butyl-2-phenylpropanedioate?
The IUPAC name of calcium 2-tert-butyl-2-phenylpropanedioate (CID 153423901) is calcium 2-tert-butyl-2-phenylpropanedioate.
What is the SMILES notation for calcium 2-tert-butyl-2-phenylpropanedioate?
The canonical SMILES for calcium 2-tert-butyl-2-phenylpropanedioate is CC(C)(C)C(C(=O)[O-])(C(=O)[O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium 2-tert-butyl-2-phenylpropanedioate?
The InChIKey is UMROLGMWRUWDCA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16O4.Ca/c1-12(2,3)13(10(14)15,11(16)17)9-7-5-4-6-8-9;/h4-8H,1-3H3,(H,14,15)(H,16,17);/q;+2/p-2.
What are the key properties of calcium 2-tert-butyl-2-phenylpropanedioate?
calcium 2-tert-butyl-2-phenylpropanedioate has a molecular weight of 274.33 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2-tert-butyl-2-phenylpropanedioate is sourced from PubChem (CID 153423901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).