5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid

C12H15BrO4 — CID 112620911

IUPAC5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
SMILESCOCCCOc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrO4/c1-8-6-9(13)7-10(12(14)15)11(8)17-5-3-4-16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyOHQPXVXUGKVQOX-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.87
Rot. Bonds6

About 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid

5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid (PubChem CID 112620911) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
PubChem CID112620911
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
SMILESCOCCCOc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrO4/c1-8-6-9(13)7-10(12(14)15)11(8)17-5-3-4-16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyOHQPXVXUGKVQOX-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 115962106
5-bromo-3-methyl-2-[2-(methylamino)-2-oxoethoxy]benzoic acid
CID 112620831
5-bromo-2-[(4-ethylphenyl)methoxy]-3-methylbenzoic acid
CID 115962043
5-bromo-3-methyl-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 115961943
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
5-bromo-2-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 22687384
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 115962056

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid (CID 112620911) is 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid is COCCCOc1c(C)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid?
The InChIKey is OHQPXVXUGKVQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-8-6-9(13)7-10(12(14)15)11(8)17-5-3-4-16-2/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid?
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid has a molecular weight of 303.15 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid is sourced from PubChem (CID 112620911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).