2-bromo-2-(2-methylbutan-2-yl)propanedioic acid

C8H13BrO4 — CID 12673913

IUPAC2-bromo-2-(2-methylbutan-2-yl)propanedioic acid
SMILESCCC(C)(C)C(Br)(C(=O)O)C(=O)O
InChIInChI=1S/C8H13BrO4/c1-4-7(2,3)8(9,5(10)11)6(12)13/h4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyFNGKQTLAQTYMAS-UHFFFAOYSA-N
MW253.09 g/mol
LogP1.73
Rot. Bonds4

About 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid

2-bromo-2-(2-methylbutan-2-yl)propanedioic acid (PubChem CID 12673913) has the molecular formula C8H13BrO4 and a molecular weight of 253.09 g/mol. Its IUPAC name is 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-bromo-2-(2-methylbutan-2-yl)propanedioic acid
PubChem CID12673913
Molecular FormulaC8H13BrO4
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Name2-bromo-2-(2-methylbutan-2-yl)propanedioic acid
SMILESCCC(C)(C)C(Br)(C(=O)O)C(=O)O
InChIInChI=1S/C8H13BrO4/c1-4-7(2,3)8(9,5(10)11)6(12)13/h4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyFNGKQTLAQTYMAS-UHFFFAOYSA-N
XLogP1.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid?
The IUPAC name of 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid (CID 12673913) is 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid.
What is the SMILES notation for 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid?
The canonical SMILES for 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid is CCC(C)(C)C(Br)(C(=O)O)C(=O)O.
What is the InChIKey of 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid?
The InChIKey is FNGKQTLAQTYMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO4/c1-4-7(2,3)8(9,5(10)11)6(12)13/h4H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid?
2-bromo-2-(2-methylbutan-2-yl)propanedioic acid has a molecular weight of 253.09 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2-methylbutan-2-yl)propanedioic acid is sourced from PubChem (CID 12673913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).