4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid

C11H13BrO3 — CID 134420943

IUPAC4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid
SMILESCCOCc1cc(Br)c(C)cc1C(=O)O
InChIInChI=1S/C11H13BrO3/c1-3-15-6-8-5-10(12)7(2)4-9(8)11(13)14/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyXKOAREDVTWNLKL-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.99
Rot. Bonds4

About 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid

4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid (PubChem CID 134420943) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid
PubChem CID134420943
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid
SMILESCCOCc1cc(Br)c(C)cc1C(=O)O
InChIInChI=1S/C11H13BrO3/c1-3-15-6-8-5-10(12)7(2)4-9(8)11(13)14/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyXKOAREDVTWNLKL-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513
2-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377
4-bromo-2,5-dimethylbenzoic acid;ethane
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2-(ethoxymethyl)-5-methylfuran-3-carboxylic acid
CID 587459
5-[(2-bromophenyl)methoxymethyl]-2-methylfuran-3-carboxylic acid
CID 82828344
ethoxyethane;2,3,4-tribromobenzoic acid
CID 67917078
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
CID 86730690
CID 86730690
4-(ethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 80730360
4-bromo-5-ethylphthalic acid
CID 91027917
1-[3-bromo-4-(ethoxymethyl)phenyl]propan-2-one
CID 83903584
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid?
The IUPAC name of 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid (CID 134420943) is 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid is CCOCc1cc(Br)c(C)cc1C(=O)O.
What is the InChIKey of 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid?
The InChIKey is XKOAREDVTWNLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-15-6-8-5-10(12)7(2)4-9(8)11(13)14/h4-5H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid?
4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid is sourced from PubChem (CID 134420943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).