3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid

C12H15BrO3 — CID 20984394

IUPAC3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO3/c1-8-4-5-10(9(13)6-8)16-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyDQWJRAQNAPLNJQ-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.25
Rot. Bonds4

About 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid

3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 20984394) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID20984394
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO3/c1-8-4-5-10(9(13)6-8)16-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyDQWJRAQNAPLNJQ-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
1-(2-bromo-4-methylphenoxy)-2-methylpropan-2-ol
CID 60878410
3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79629204
3-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79629896
3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79630091
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
CID 64995276
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid
CID 43618984
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
CID 79630191
3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
CID 79623200

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid (CID 20984394) is 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid is Cc1ccc(OCC(C)(C)C(=O)O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is DQWJRAQNAPLNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-8-4-5-10(9(13)6-8)16-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid?
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20984394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).