2-bromo-6-(2-methylpentoxy)benzoic acid

C13H17BrO3 — CID 103285847

IUPAC2-bromo-6-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H17BrO3/c1-3-5-9(2)8-17-11-7-4-6-10(14)12(11)13(15)16/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16)
InChIKeyLLMXPKIHIUQQDH-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.96
Rot. Bonds6

About 2-bromo-6-(2-methylpentoxy)benzoic acid

2-bromo-6-(2-methylpentoxy)benzoic acid (PubChem CID 103285847) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-bromo-6-(2-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-methylpentoxy)benzoic acid
PubChem CID103285847
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-bromo-6-(2-methylpentoxy)benzoic acid
SMILESCCCC(C)COc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H17BrO3/c1-3-5-9(2)8-17-11-7-4-6-10(14)12(11)13(15)16/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16)
InChIKeyLLMXPKIHIUQQDH-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-methylpentoxy)phenyl]acetic acid
CID 80740774
2-bromo-6-(2-ethoxyethoxy)benzoic acid
CID 114888580
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
4-fluoro-2-(2-methylpentoxy)benzoic acid
CID 107014556
(4S)-5-(3-bromo-2-fluorophenoxy)-4-methylpentanamide
CID 167539497
2-fluoro-6-(2-methylpentoxy)benzenecarbothioamide
CID 62266227
3-chloro-2-(2-methylpentoxy)benzoic acid
CID 112612032
2-(2-methylpentoxy)aniline
CID 45075234
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
[2-ethylsulfanyl-6-(2-methylpentoxy)phenyl]methanamine
CID 103282838
2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylpentoxy)benzoic acid?
The IUPAC name of 2-bromo-6-(2-methylpentoxy)benzoic acid (CID 103285847) is 2-bromo-6-(2-methylpentoxy)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-methylpentoxy)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-methylpentoxy)benzoic acid is CCCC(C)COc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-methylpentoxy)benzoic acid?
The InChIKey is LLMXPKIHIUQQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-5-9(2)8-17-11-7-4-6-10(14)12(11)13(15)16/h4,6-7,9H,3,5,8H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-6-(2-methylpentoxy)benzoic acid?
2-bromo-6-(2-methylpentoxy)benzoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylpentoxy)benzoic acid is sourced from PubChem (CID 103285847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).