zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)

C32H30O6Zn — CID 70523345

IUPACzinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
SMILESCC(C)(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.[Zn+2]
InChIInChI=1S/2C16H16O3.Zn/c2*1-16(2,11-6-4-3-5-7-11)12-8-9-14(17)13(10-12)15(18)19;/h2*3-10,17H,1-2H3,(H,18,19);/q;;+2/p-2
InChIKeyFDWCVRAOTOLRIW-UHFFFAOYSA-L
MW575.98 g/mol
LogP5.57
Rot. Bonds6

About zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)

zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate) (PubChem CID 70523345) has the molecular formula C32H30O6Zn and a molecular weight of 575.98 g/mol. Its IUPAC name is zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate).

Molecular Properties

Compound Namezinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
PubChem CID70523345
Molecular FormulaC32H30O6Zn
Molecular Weight575.98 g/mol
Exact Mass574.13
IUPAC Namezinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
SMILESCC(C)(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.[Zn+2]
InChIInChI=1S/2C16H16O3.Zn/c2*1-16(2,11-6-4-3-5-7-11)12-8-9-14(17)13(10-12)15(18)19;/h2*3-10,17H,1-2H3,(H,18,19);/q;;+2/p-2
InChIKeyFDWCVRAOTOLRIW-UHFFFAOYSA-L
XLogP5.57
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2,4-bis(2-phenylpropan-2-yl)phenolate);titanium(4+)
CID 22395010
2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 153202560
2-hydroxy-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 14548775
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
CID 54721130
sodium 2,4-dicarboxyphenolate
CID 159837316
2-phenylpropan-2-ylbenzene
CID 13065
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
[4-(2-phenylpropan-2-yl)phenyl] 2-hydroxy-5-(2-phenylpropan-2-yl)benzoate
CID 23468248
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
zinc bis(4-benzhydryl-2-carboxyphenolate)
CID 70595739

Frequently Asked Questions

What is the IUPAC name of zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)?
The IUPAC name of zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate) (CID 70523345) is zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate).
What is the SMILES notation for zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)?
The canonical SMILES for zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate) is CC(C)(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.CC(C)(c1ccccc1)c1ccc([O-])c(C(=O)O)c1.[Zn+2].
What is the InChIKey of zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)?
The InChIKey is FDWCVRAOTOLRIW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H16O3.Zn/c2*1-16(2,11-6-4-3-5-7-11)12-8-9-14(17)13(10-12)15(18)19;/h2*3-10,17H,1-2H3,(H,18,19);/q;;+2/p-2.
What are the key properties of zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)?
zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate) has a molecular weight of 575.98 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate) is sourced from PubChem (CID 70523345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).