dipotassium;2-bromo-3,3-dimethylbutanoate;iodide

C6H10BrIK2O2 — CID 173041682

IUPACdipotassium;2-bromo-3,3-dimethylbutanoate;iodide
SMILESCC(C)(C)C(Br)C(=O)[O-].[I-].[K+].[K+]
InChIInChI=1S/C6H11BrO2.HI.2K/c1-6(2,3)4(7)5(8)9;;;/h4H,1-3H3,(H,8,9);1H;;/q;;2*+1/p-2
InChIKeyZRCZIAKNNPNEDM-UHFFFAOYSA-L
MW399.15 g/mol
LogP-8.44
Rot. Bonds1

About dipotassium;2-bromo-3,3-dimethylbutanoate;iodide

dipotassium;2-bromo-3,3-dimethylbutanoate;iodide (PubChem CID 173041682) has the molecular formula C6H10BrIK2O2 and a molecular weight of 399.15 g/mol. Its IUPAC name is dipotassium;2-bromo-3,3-dimethylbutanoate;iodide.

Molecular Properties

Compound Namedipotassium;2-bromo-3,3-dimethylbutanoate;iodide
PubChem CID173041682
Molecular FormulaC6H10BrIK2O2
Molecular Weight399.15 g/mol
Exact Mass397.82
IUPAC Namedipotassium;2-bromo-3,3-dimethylbutanoate;iodide
SMILESCC(C)(C)C(Br)C(=O)[O-].[I-].[K+].[K+]
InChIInChI=1S/C6H11BrO2.HI.2K/c1-6(2,3)4(7)5(8)9;;;/h4H,1-3H3,(H,8,9);1H;;/q;;2*+1/p-2
InChIKeyZRCZIAKNNPNEDM-UHFFFAOYSA-L
XLogP-8.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 5-8.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze dipotassium;2-bromo-3,3-dimethylbutanoate;iodide 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

2-bromo-3,3-dimethylbutanamide
CID 3015203
1,3-dibromo-4,4-dimethylpentan-2-one
CID 53440208
2,3,3-trimethylbutanoate
CID 18945621
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
(2S,3S)-2,3-dibromobutanedioate
CID 6992600
potassium 2,2-dimethylpropanoate
CID 23662159
3-bromo-4-methyl-2-oxopentanoate
CID 86630359
antimony(3+);tris(3,3-dimethyl-2-sulfanylbutanoate)
CID 159720843
2-bromo-N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide
CID 2778097
3-bromo-2-oxobutanoate
CID 23470142
(2R)-2-bromo-2-chloroacetate
CID 11904280
potassium 2-hydroxypropanoate
CID 23671663

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromo-3,3-dimethylbutanoate;iodide?
The IUPAC name of dipotassium;2-bromo-3,3-dimethylbutanoate;iodide (CID 173041682) is dipotassium;2-bromo-3,3-dimethylbutanoate;iodide.
What is the SMILES notation for dipotassium;2-bromo-3,3-dimethylbutanoate;iodide?
The canonical SMILES for dipotassium;2-bromo-3,3-dimethylbutanoate;iodide is CC(C)(C)C(Br)C(=O)[O-].[I-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromo-3,3-dimethylbutanoate;iodide?
The InChIKey is ZRCZIAKNNPNEDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H11BrO2.HI.2K/c1-6(2,3)4(7)5(8)9;;;/h4H,1-3H3,(H,8,9);1H;;/q;;2*+1/p-2.
What are the key properties of dipotassium;2-bromo-3,3-dimethylbutanoate;iodide?
dipotassium;2-bromo-3,3-dimethylbutanoate;iodide has a molecular weight of 399.15 g/mol, XLogP of -8.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromo-3,3-dimethylbutanoate;iodide is sourced from PubChem (CID 173041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).