calcium;3-(2-carboxyethenyl)phenolate;benzoate

C16H12CaO5 — CID 67564325

IUPACcalcium;3-(2-carboxyethenyl)phenolate;benzoate
SMILESO=C(O)C=Cc1cccc([O-])c1.O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C9H8O3.C7H6O2.Ca/c10-8-3-1-2-7(6-8)4-5-9(11)12;8-7(9)6-4-2-1-3-5-6;/h1-6,10H,(H,11,12);1-5H,(H,8,9);/q;;+2/p-2
InChIKeySCBFGBOCDJIQGP-UHFFFAOYSA-L
MW324.35 g/mol
LogP0.53
Rot. Bonds3

About calcium;3-(2-carboxyethenyl)phenolate;benzoate

calcium;3-(2-carboxyethenyl)phenolate;benzoate (PubChem CID 67564325) has the molecular formula C16H12CaO5 and a molecular weight of 324.35 g/mol. Its IUPAC name is calcium;3-(2-carboxyethenyl)phenolate;benzoate.

Molecular Properties

Compound Namecalcium;3-(2-carboxyethenyl)phenolate;benzoate
PubChem CID67564325
Molecular FormulaC16H12CaO5
Molecular Weight324.35 g/mol
Exact Mass324.03
IUPAC Namecalcium;3-(2-carboxyethenyl)phenolate;benzoate
SMILESO=C(O)C=Cc1cccc([O-])c1.O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C9H8O3.C7H6O2.Ca/c10-8-3-1-2-7(6-8)4-5-9(11)12;8-7(9)6-4-2-1-3-5-6;/h1-6,10H,(H,11,12);1-5H,(H,8,9);/q;;+2/p-2
InChIKeySCBFGBOCDJIQGP-UHFFFAOYSA-L
XLogP0.53
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(Z)-3-phenylprop-2-enoic acid
CID 5372954
calcium dibenzoate
CID 90470399
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351

Frequently Asked Questions

What is the IUPAC name of calcium;3-(2-carboxyethenyl)phenolate;benzoate?
The IUPAC name of calcium;3-(2-carboxyethenyl)phenolate;benzoate (CID 67564325) is calcium;3-(2-carboxyethenyl)phenolate;benzoate.
What is the SMILES notation for calcium;3-(2-carboxyethenyl)phenolate;benzoate?
The canonical SMILES for calcium;3-(2-carboxyethenyl)phenolate;benzoate is O=C(O)C=Cc1cccc([O-])c1.O=C([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;3-(2-carboxyethenyl)phenolate;benzoate?
The InChIKey is SCBFGBOCDJIQGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H8O3.C7H6O2.Ca/c10-8-3-1-2-7(6-8)4-5-9(11)12;8-7(9)6-4-2-1-3-5-6;/h1-6,10H,(H,11,12);1-5H,(H,8,9);/q;;+2/p-2.
What are the key properties of calcium;3-(2-carboxyethenyl)phenolate;benzoate?
calcium;3-(2-carboxyethenyl)phenolate;benzoate has a molecular weight of 324.35 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-(2-carboxyethenyl)phenolate;benzoate is sourced from PubChem (CID 67564325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).