4-(4-bromo-2-methylbutan-2-yl)benzoic acid

C12H15BrO2 — CID 54011143

IUPAC4-(4-bromo-2-methylbutan-2-yl)benzoic acid
SMILESCC(C)(CCBr)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,7-8-13)10-5-3-9(4-6-10)11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyKSKYPXXQVJDOCW-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.45
Rot. Bonds4

About 4-(4-bromo-2-methylbutan-2-yl)benzoic acid

4-(4-bromo-2-methylbutan-2-yl)benzoic acid (PubChem CID 54011143) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-(4-bromo-2-methylbutan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-methylbutan-2-yl)benzoic acid
PubChem CID54011143
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4-(4-bromo-2-methylbutan-2-yl)benzoic acid
SMILESCC(C)(CCBr)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,7-8-13)10-5-3-9(4-6-10)11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyKSKYPXXQVJDOCW-UHFFFAOYSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
bromoruthenium;terephthalic acid
CID 87470713
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
CID 175176965
CID 175176965
methanol;4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
CID 139147300
terephthalic acid
CID 160582437
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
4-(1-amino-1-hydroxyethyl)benzoic acid
CID 118177730
acetic acid;terephthalic acid
CID 158530154

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylbutan-2-yl)benzoic acid?
The IUPAC name of 4-(4-bromo-2-methylbutan-2-yl)benzoic acid (CID 54011143) is 4-(4-bromo-2-methylbutan-2-yl)benzoic acid.
What is the SMILES notation for 4-(4-bromo-2-methylbutan-2-yl)benzoic acid?
The canonical SMILES for 4-(4-bromo-2-methylbutan-2-yl)benzoic acid is CC(C)(CCBr)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-bromo-2-methylbutan-2-yl)benzoic acid?
The InChIKey is KSKYPXXQVJDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,7-8-13)10-5-3-9(4-6-10)11(14)15/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-bromo-2-methylbutan-2-yl)benzoic acid?
4-(4-bromo-2-methylbutan-2-yl)benzoic acid has a molecular weight of 271.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylbutan-2-yl)benzoic acid is sourced from PubChem (CID 54011143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).