bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate

C15H23Br3O6 — CID 175518550

IUPACbis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
SMILESC#CCOC(=O)C(C)(C)Br.CC(C)(Br)C(=O)O.CC(C)(Br)C(=O)O
InChIInChI=1S/C7H9BrO2.2C4H7BrO2/c1-4-5-10-6(9)7(2,3)8;2*1-4(2,5)3(6)7/h1H,5H2,2-3H3;2*1-2H3,(H,6,7)
InChIKeyMBDMUPWIIPDVJL-UHFFFAOYSA-N
MW539.06 g/mol
LogP3.83
Rot. Bonds4

About bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate

bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate (PubChem CID 175518550) has the molecular formula C15H23Br3O6 and a molecular weight of 539.06 g/mol. Its IUPAC name is bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Namebis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
PubChem CID175518550
Molecular FormulaC15H23Br3O6
Molecular Weight539.06 g/mol
Exact Mass535.90
IUPAC Namebis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
SMILESC#CCOC(=O)C(C)(C)Br.CC(C)(Br)C(=O)O.CC(C)(Br)C(=O)O
InChIInChI=1S/C7H9BrO2.2C4H7BrO2/c1-4-5-10-6(9)7(2,3)8;2*1-4(2,5)3(6)7/h1H,5H2,2-3H3;2*1-2H3,(H,6,7)
InChIKeyMBDMUPWIIPDVJL-UHFFFAOYSA-N
XLogP3.83
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate?
The IUPAC name of bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate (CID 175518550) is bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate?
The canonical SMILES for bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate is C#CCOC(=O)C(C)(C)Br.CC(C)(Br)C(=O)O.CC(C)(Br)C(=O)O.
What is the InChIKey of bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate?
The InChIKey is MBDMUPWIIPDVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2.2C4H7BrO2/c1-4-5-10-6(9)7(2,3)8;2*1-4(2,5)3(6)7/h1H,5H2,2-3H3;2*1-2H3,(H,6,7).
What are the key properties of bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate?
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate has a molecular weight of 539.06 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 175518550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).