calcium;hydride;2-phenylpropanedioic acid

C9H10CaO4 — CID 174516330

IUPACcalcium;hydride;2-phenylpropanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H8O4.Ca.2H/c10-8(11)7(9(12)13)6-4-2-1-3-5-6;;;/h1-5,7H,(H,10,11)(H,12,13);;;/q;+2;2*-1
InChIKeyZYKGQWPEEQPUCS-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.78
Rot. Bonds3

About calcium;hydride;2-phenylpropanedioic acid

calcium;hydride;2-phenylpropanedioic acid (PubChem CID 174516330) has the molecular formula C9H10CaO4 and a molecular weight of 222.25 g/mol. Its IUPAC name is calcium;hydride;2-phenylpropanedioic acid.

Molecular Properties

Compound Namecalcium;hydride;2-phenylpropanedioic acid
PubChem CID174516330
Molecular FormulaC9H10CaO4
Molecular Weight222.25 g/mol
Exact Mass222.02
IUPAC Namecalcium;hydride;2-phenylpropanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C9H8O4.Ca.2H/c10-8(11)7(9(12)13)6-4-2-1-3-5-6;;;/h1-5,7H,(H,10,11)(H,12,13);;;/q;+2;2*-1
InChIKeyZYKGQWPEEQPUCS-UHFFFAOYSA-N
XLogP0.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
2-phenylpropanedioic acid;dihydrochloride
CID 68766431
2-oxo-3-phenylbutanedioic acid
CID 20555666
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
2-methylidene-3-phenylbutanedioic acid
CID 22013183
calcium;magnesium;hydride;(2R)-2-hydroxy-2-phenylacetic acid
CID 174709694
3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
CID 141016753
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
2-phenylpropanebis(thioic S-acid)
CID 146504677
barium(2+);2,2-diphenylacetic acid;hydride
CID 174636718
lithium;2,2-diphenylacetic acid;hydride
CID 174648923
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-phenylpropanedioic acid?
The IUPAC name of calcium;hydride;2-phenylpropanedioic acid (CID 174516330) is calcium;hydride;2-phenylpropanedioic acid.
What is the SMILES notation for calcium;hydride;2-phenylpropanedioic acid?
The canonical SMILES for calcium;hydride;2-phenylpropanedioic acid is O=C(O)C(C(=O)O)c1ccccc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-phenylpropanedioic acid?
The InChIKey is ZYKGQWPEEQPUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.Ca.2H/c10-8(11)7(9(12)13)6-4-2-1-3-5-6;;;/h1-5,7H,(H,10,11)(H,12,13);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-phenylpropanedioic acid?
calcium;hydride;2-phenylpropanedioic acid has a molecular weight of 222.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-phenylpropanedioic acid is sourced from PubChem (CID 174516330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).