zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)

C26H34O6Zn — CID 67790398

IUPACzinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)
SMILESCOc1c(C)cc(C(C)(C)C)cc1C(=O)[O-].COc1c(C)cc(C(C)(C)C)cc1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C13H18O3.Zn/c2*1-8-6-9(13(2,3)4)7-10(12(14)15)11(8)16-5;/h2*6-7H,1-5H3,(H,14,15);/q;;+2/p-2
InChIKeyWTYQEERJLXRMCM-UHFFFAOYSA-L
MW507.94 g/mol
LogP3.33
Rot. Bonds4

About zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)

zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate) (PubChem CID 67790398) has the molecular formula C26H34O6Zn and a molecular weight of 507.94 g/mol. Its IUPAC name is zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate).

Molecular Properties

Compound Namezinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)
PubChem CID67790398
Molecular FormulaC26H34O6Zn
Molecular Weight507.94 g/mol
Exact Mass506.16
IUPAC Namezinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)
SMILESCOc1c(C)cc(C(C)(C)C)cc1C(=O)[O-].COc1c(C)cc(C(C)(C)C)cc1C(=O)[O-].[Zn+2]
InChIInChI=1S/2C13H18O3.Zn/c2*1-8-6-9(13(2,3)4)7-10(12(14)15)11(8)16-5;/h2*6-7H,1-5H3,(H,14,15);/q;;+2/p-2
InChIKeyWTYQEERJLXRMCM-UHFFFAOYSA-L
XLogP3.33
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)?
The IUPAC name of zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate) (CID 67790398) is zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate).
What is the SMILES notation for zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)?
The canonical SMILES for zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate) is COc1c(C)cc(C(C)(C)C)cc1C(=O)[O-].COc1c(C)cc(C(C)(C)C)cc1C(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)?
The InChIKey is WTYQEERJLXRMCM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H18O3.Zn/c2*1-8-6-9(13(2,3)4)7-10(12(14)15)11(8)16-5;/h2*6-7H,1-5H3,(H,14,15);/q;;+2/p-2.
What are the key properties of zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate)?
zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate) has a molecular weight of 507.94 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(5-tert-butyl-2-methoxy-3-methylbenzoate) is sourced from PubChem (CID 67790398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).