2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid

C12H15BrO3 — CID 107283135

IUPAC2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1OC(C(=O)O)C(C)C
InChIInChI=1S/C12H15BrO3/c1-7(2)11(12(14)15)16-10-6-9(13)5-4-8(10)3/h4-7,11H,1-3H3,(H,14,15)
InChIKeyKSUKDMSDAVBPQP-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.25
Rot. Bonds4

About 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid

2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid (PubChem CID 107283135) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid
PubChem CID107283135
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1OC(C(=O)O)C(C)C
InChIInChI=1S/C12H15BrO3/c1-7(2)11(12(14)15)16-10-6-9(13)5-4-8(10)3/h4-7,11H,1-3H3,(H,14,15)
InChIKeyKSUKDMSDAVBPQP-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

2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
CID 20992200
(2S)-2-(4-bromo-2-methylphenoxy)propanoic acid
CID 42316822
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
4-bromo-2-butan-2-yloxy-1-methylbenzene
CID 103693573
2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid
CID 138684171
2-(5-bromo-2-methylphenoxy)propanethioamide
CID 107283881
ethyl 2-(5-bromo-2-methylphenoxy)-2-fluoroacetate
CID 107283157
2-(5-bromo-2-methylphenoxy)-3-methyl-N-propylbutan-1-amine
CID 107286248
2-(5-bromo-2-formylphenoxy)propanoic acid
CID 175669416
(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969
2-(5-bromo-2-methylphenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 107285078
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid?
The IUPAC name of 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid (CID 107283135) is 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid?
The canonical SMILES for 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid is Cc1ccc(Br)cc1OC(C(=O)O)C(C)C.
What is the InChIKey of 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid?
The InChIKey is KSUKDMSDAVBPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7(2)11(12(14)15)16-10-6-9(13)5-4-8(10)3/h4-7,11H,1-3H3,(H,14,15).
What are the key properties of 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid?
2-(5-bromo-2-methylphenoxy)-3-methylbutanoic 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 2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 107283135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).