3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid

C12H15BrO3 — CID 84813959

IUPAC3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(Br)c(C)c1C(C)CC(=O)O
InChIInChI=1S/C12H15BrO3/c1-7(6-11(14)15)12-8(2)9(13)4-5-10(12)16-3/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyPYTJEFBQERCEOA-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.34
Rot. Bonds4

About 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid

3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid (PubChem CID 84813959) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid
PubChem CID84813959
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1ccc(Br)c(C)c1C(C)CC(=O)O
InChIInChI=1S/C12H15BrO3/c1-7(6-11(14)15)12-8(2)9(13)4-5-10(12)16-3/h4-5,7H,6H2,1-3H3,(H,14,15)
InChIKeyPYTJEFBQERCEOA-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-fluoro-3-methoxy-2-methylphenyl)butanoic acid
CID 84690415
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
2-(3,6-dimethoxy-2-methylphenyl)propan-1-ol
CID 117300482
5-(3-bromo-4-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 55155396
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
(E)-3-(3-bromo-6-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171004713
3-(3,5-difluoro-2,6-dimethylphenyl)butanoic acid
CID 84792166

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid?
The IUPAC name of 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid (CID 84813959) is 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid is COc1ccc(Br)c(C)c1C(C)CC(=O)O.
What is the InChIKey of 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid?
The InChIKey is PYTJEFBQERCEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-7(6-11(14)15)12-8(2)9(13)4-5-10(12)16-3/h4-5,7H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid?
3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 84813959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).