tert-butyl prop-2-enoate;palladium;sulfuric acid

C7H14O6PdS — CID 174893480

IUPACtert-butyl prop-2-enoate;palladium;sulfuric acid
SMILESC=CC(=O)OC(C)(C)C.O=S(=O)(O)O.[Pd]
InChIInChI=1S/C7H12O2.H2O4S.Pd/c1-5-6(8)9-7(2,3)4;1-5(2,3)4;/h5H,1H2,2-4H3;(H2,1,2,3,4);
InChIKeyUNVBFUVXNOFGDN-UHFFFAOYSA-N
MW332.67 g/mol
LogP0.86
Rot. Bonds1

About tert-butyl prop-2-enoate;palladium;sulfuric acid

tert-butyl prop-2-enoate;palladium;sulfuric acid (PubChem CID 174893480) has the molecular formula C7H14O6PdS and a molecular weight of 332.67 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;palladium;sulfuric acid.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;palladium;sulfuric acid
PubChem CID174893480
Molecular FormulaC7H14O6PdS
Molecular Weight332.67 g/mol
Exact Mass331.95
IUPAC Nametert-butyl prop-2-enoate;palladium;sulfuric acid
SMILESC=CC(=O)OC(C)(C)C.O=S(=O)(O)O.[Pd]
InChIInChI=1S/C7H12O2.H2O4S.Pd/c1-5-6(8)9-7(2,3)4;1-5(2,3)4;/h5H,1H2,2-4H3;(H2,1,2,3,4);
InChIKeyUNVBFUVXNOFGDN-UHFFFAOYSA-N
XLogP0.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tert-butyl prop-2-enoate;palladium;sulfuric acid 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 prop-2-enoate
CID 158231977
tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;palladium;sulfuric acid?
The IUPAC name of tert-butyl prop-2-enoate;palladium;sulfuric acid (CID 174893480) is tert-butyl prop-2-enoate;palladium;sulfuric acid.
What is the SMILES notation for tert-butyl prop-2-enoate;palladium;sulfuric acid?
The canonical SMILES for tert-butyl prop-2-enoate;palladium;sulfuric acid is C=CC(=O)OC(C)(C)C.O=S(=O)(O)O.[Pd].
What is the InChIKey of tert-butyl prop-2-enoate;palladium;sulfuric acid?
The InChIKey is UNVBFUVXNOFGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.H2O4S.Pd/c1-5-6(8)9-7(2,3)4;1-5(2,3)4;/h5H,1H2,2-4H3;(H2,1,2,3,4);.
What are the key properties of tert-butyl prop-2-enoate;palladium;sulfuric acid?
tert-butyl prop-2-enoate;palladium;sulfuric acid has a molecular weight of 332.67 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;palladium;sulfuric acid is sourced from PubChem (CID 174893480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).