4-(4-bromophenoxy)-3,3-dimethylbutanoic acid

C12H15BrO3 — CID 19031343

IUPAC4-(4-bromophenoxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(COc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C12H15BrO3/c1-12(2,7-11(14)15)8-16-10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyLCRQOAIOBHMYJN-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.33
Rot. Bonds5

About 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid

4-(4-bromophenoxy)-3,3-dimethylbutanoic acid (PubChem CID 19031343) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromophenoxy)-3,3-dimethylbutanoic acid
PubChem CID19031343
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name4-(4-bromophenoxy)-3,3-dimethylbutanoic acid
SMILESCC(C)(COc1ccc(Br)cc1)CC(=O)O
InChIInChI=1S/C12H15BrO3/c1-12(2,7-11(14)15)8-16-10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyLCRQOAIOBHMYJN-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
1-(4-bromophenoxy)-2-methylpropan-2-ol
CID 21186342
4-(4-bromo-N-methylanilino)-3,3-dimethylbutanoic acid
CID 115220259
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid
CID 117094919
tert-butyl 4-(4-iodophenoxy)-3,3-dimethylbutanoate
CID 160986257
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid
CID 115220417
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
5-(4-ethoxyphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 62933153

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid (CID 19031343) is 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid is CC(C)(COc1ccc(Br)cc1)CC(=O)O.
What is the InChIKey of 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid?
The InChIKey is LCRQOAIOBHMYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,7-11(14)15)8-16-10-5-3-9(13)4-6-10/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid?
4-(4-bromophenoxy)-3,3-dimethylbutanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 19031343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).