zinc tert-butyl acetate

C6H11O2Zn+ — CID 154091247

IUPACzinc tert-butyl acetate
SMILES[CH2-]C(=O)OC(C)(C)C.[Zn+2]
InChIInChI=1S/C6H11O2.Zn/c1-5(7)8-6(2,3)4;/h1H2,2-4H3;/q-1;+2
InChIKeyFFPVQHNNEZUEKQ-UHFFFAOYSA-N
MW180.54 g/mol
LogP1.16
Rot. Bonds

About zinc tert-butyl acetate

zinc tert-butyl acetate (PubChem CID 154091247) has the molecular formula C6H11O2Zn+ and a molecular weight of 180.54 g/mol. Its IUPAC name is zinc tert-butyl acetate.

Molecular Properties

Compound Namezinc tert-butyl acetate
PubChem CID154091247
Molecular FormulaC6H11O2Zn+
Molecular Weight180.54 g/mol
Exact Mass179.00
IUPAC Namezinc tert-butyl acetate
SMILES[CH2-]C(=O)OC(C)(C)C.[Zn+2]
InChIInChI=1S/C6H11O2.Zn/c1-5(7)8-6(2,3)4;/h1H2,2-4H3;/q-1;+2
InChIKeyFFPVQHNNEZUEKQ-UHFFFAOYSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.54
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze zinc tert-butyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl acetate
CID 159704758
tert-butyl N-bromocarbamate
CID 19029934
ditert-butyl oxalate;hydrazine
CID 88669499
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
tert-butyl hydroxy carbonate
CID 19428429
ditert-butyl but-2-ynedioate
CID 545317
tert-butyl [(2-methylpropan-2-yl)oxycarbonyldisulfanyl]formate
CID 151723070
tert-butyl N-methanidylcarbamate;ethane;yttrium
CID 178136631
tert-butyl hydrogen carbonate;2-methylpropan-2-amine
CID 173023605
tert-butyl carbamate;molecular nitrogen
CID 176888665
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807

Frequently Asked Questions

What is the IUPAC name of zinc tert-butyl acetate?
The IUPAC name of zinc tert-butyl acetate (CID 154091247) is zinc tert-butyl acetate.
What is the SMILES notation for zinc tert-butyl acetate?
The canonical SMILES for zinc tert-butyl acetate is [CH2-]C(=O)OC(C)(C)C.[Zn+2].
What is the InChIKey of zinc tert-butyl acetate?
The InChIKey is FFPVQHNNEZUEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2.Zn/c1-5(7)8-6(2,3)4;/h1H2,2-4H3;/q-1;+2.
What are the key properties of zinc tert-butyl acetate?
zinc tert-butyl acetate has a molecular weight of 180.54 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc tert-butyl acetate is sourced from PubChem (CID 154091247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).