2-bromo-5-butoxy-4-methylbenzoic acid

C12H15BrO3 — CID 170777725

IUPAC2-bromo-5-butoxy-4-methylbenzoic acid
SMILESCCCCOc1cc(C(=O)O)c(Br)cc1C
InChIInChI=1S/C12H15BrO3/c1-3-4-5-16-11-7-9(12(14)15)10(13)6-8(11)2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyKARXFCRPJADRDT-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.63
Rot. Bonds5

About 2-bromo-5-butoxy-4-methylbenzoic acid

2-bromo-5-butoxy-4-methylbenzoic acid (PubChem CID 170777725) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-bromo-5-butoxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-butoxy-4-methylbenzoic acid
PubChem CID170777725
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-bromo-5-butoxy-4-methylbenzoic acid
SMILESCCCCOc1cc(C(=O)O)c(Br)cc1C
InChIInChI=1S/C12H15BrO3/c1-3-4-5-16-11-7-9(12(14)15)10(13)6-8(11)2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyKARXFCRPJADRDT-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-amino-4-bromo-5-(2-butoxyethoxy)benzoic acid
CID 114278437
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796
4-butoxy-2-iodo-5-methoxybenzoic acid
CID 70657830
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
2-butoxy-4-hydroxybenzoic acid
CID 70316659

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-butoxy-4-methylbenzoic acid?
The IUPAC name of 2-bromo-5-butoxy-4-methylbenzoic acid (CID 170777725) is 2-bromo-5-butoxy-4-methylbenzoic acid.
What is the SMILES notation for 2-bromo-5-butoxy-4-methylbenzoic acid?
The canonical SMILES for 2-bromo-5-butoxy-4-methylbenzoic acid is CCCCOc1cc(C(=O)O)c(Br)cc1C.
What is the InChIKey of 2-bromo-5-butoxy-4-methylbenzoic acid?
The InChIKey is KARXFCRPJADRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-4-5-16-11-7-9(12(14)15)10(13)6-8(11)2/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-5-butoxy-4-methylbenzoic acid?
2-bromo-5-butoxy-4-methylbenzoic acid has a molecular weight of 287.15 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-butoxy-4-methylbenzoic acid is sourced from PubChem (CID 170777725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).