2-(4-bromobutoxy)-4-methylbenzoic acid

C12H15BrO3 — CID 19039706

IUPAC2-(4-bromobutoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCCCCBr)c1
InChIInChI=1S/C12H15BrO3/c1-9-4-5-10(12(14)15)11(8-9)16-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyOKBKLEWFJHRRHU-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.25
Rot. Bonds6

About 2-(4-bromobutoxy)-4-methylbenzoic acid

2-(4-bromobutoxy)-4-methylbenzoic acid (PubChem CID 19039706) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-bromobutoxy)-4-methylbenzoic acid
PubChem CID19039706
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-(4-bromobutoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCCCCBr)c1
InChIInChI=1S/C12H15BrO3/c1-9-4-5-10(12(14)15)11(8-9)16-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyOKBKLEWFJHRRHU-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
2-pentoxyterephthalic acid
CID 86182031
5-methyl-2-nonoxybenzoic acid
CID 63463067
2-octadecoxyterephthalic acid
CID 142668937
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(4-bromobutoxy)-4-methylbenzoic acid (CID 19039706) is 2-(4-bromobutoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(4-bromobutoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(4-bromobutoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCCCCBr)c1.
What is the InChIKey of 2-(4-bromobutoxy)-4-methylbenzoic acid?
The InChIKey is OKBKLEWFJHRRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-9-4-5-10(12(14)15)11(8-9)16-7-3-2-6-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 2-(4-bromobutoxy)-4-methylbenzoic acid?
2-(4-bromobutoxy)-4-methylbenzoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-4-methylbenzoic acid is sourced from PubChem (CID 19039706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).