zinc bis(2,3-ditert-butyl-6-carboxyphenolate)

C30H42O6Zn — CID 87515016

IUPACzinc bis(2,3-ditert-butyl-6-carboxyphenolate)
SMILESCC(C)(C)c1ccc(C(=O)O)c([O-])c1C(C)(C)C.CC(C)(C)c1ccc(C(=O)O)c([O-])c1C(C)(C)C.[Zn+2]
InChIInChI=1S/2C15H22O3.Zn/c2*1-14(2,3)10-8-7-9(13(17)18)12(16)11(10)15(4,5)6;/h2*7-8,16H,1-6H3,(H,17,18);/q;;+2/p-2
InChIKeyPJLLNWQQWBMNHM-UHFFFAOYSA-L
MW564.05 g/mol
LogP6.10
Rot. Bonds2

About zinc bis(2,3-ditert-butyl-6-carboxyphenolate)

zinc bis(2,3-ditert-butyl-6-carboxyphenolate) (PubChem CID 87515016) has the molecular formula C30H42O6Zn and a molecular weight of 564.05 g/mol. Its IUPAC name is zinc bis(2,3-ditert-butyl-6-carboxyphenolate).

Molecular Properties

Compound Namezinc bis(2,3-ditert-butyl-6-carboxyphenolate)
PubChem CID87515016
Molecular FormulaC30H42O6Zn
Molecular Weight564.05 g/mol
Exact Mass562.23
IUPAC Namezinc bis(2,3-ditert-butyl-6-carboxyphenolate)
SMILESCC(C)(C)c1ccc(C(=O)O)c([O-])c1C(C)(C)C.CC(C)(C)c1ccc(C(=O)O)c([O-])c1C(C)(C)C.[Zn+2]
InChIInChI=1S/2C15H22O3.Zn/c2*1-14(2,3)10-8-7-9(13(17)18)12(16)11(10)15(4,5)6;/h2*7-8,16H,1-6H3,(H,17,18);/q;;+2/p-2
InChIKeyPJLLNWQQWBMNHM-UHFFFAOYSA-L
XLogP6.10
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.05
LogP ≤ 56.10
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

2,3-ditert-butylbenzoic acid
CID 19875149
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
3,6-dicarboxybenzene-1,2-diolate;manganese(2+)
CID 67068164
tris(2,6-ditert-butyl-4-carboxy-3-(2,4-ditert-butyl-6-carboxy-3-oxidophenyl)peroxyphenolate);molybdenum
CID 173439352
4-tert-butyl-2,1,3-benzothiadiazole-7-carboxylic acid
CID 129287833
2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
6-carboxy-2-methylsulfanyl-3-(trifluoromethyl)phenolate
CID 150530848
2-tert-butyl-4-propan-2-ylbenzoic acid
CID 70422407
4-amino-2-tert-butyl-3-fluorobenzoic acid
CID 118007713
4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
CID 919103
benzene;octakis(2,6-ditert-butylphenolate);tetrakis(uranium(2+))
CID 139040418

Frequently Asked Questions

What is the IUPAC name of zinc bis(2,3-ditert-butyl-6-carboxyphenolate)?
The IUPAC name of zinc bis(2,3-ditert-butyl-6-carboxyphenolate) (CID 87515016) is zinc bis(2,3-ditert-butyl-6-carboxyphenolate).
What is the SMILES notation for zinc bis(2,3-ditert-butyl-6-carboxyphenolate)?
The canonical SMILES for zinc bis(2,3-ditert-butyl-6-carboxyphenolate) is CC(C)(C)c1ccc(C(=O)O)c([O-])c1C(C)(C)C.CC(C)(C)c1ccc(C(=O)O)c([O-])c1C(C)(C)C.[Zn+2].
What is the InChIKey of zinc bis(2,3-ditert-butyl-6-carboxyphenolate)?
The InChIKey is PJLLNWQQWBMNHM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H22O3.Zn/c2*1-14(2,3)10-8-7-9(13(17)18)12(16)11(10)15(4,5)6;/h2*7-8,16H,1-6H3,(H,17,18);/q;;+2/p-2.
What are the key properties of zinc bis(2,3-ditert-butyl-6-carboxyphenolate)?
zinc bis(2,3-ditert-butyl-6-carboxyphenolate) has a molecular weight of 564.05 g/mol, XLogP of 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(2,3-ditert-butyl-6-carboxyphenolate) is sourced from PubChem (CID 87515016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).