3-bromo-4-hexylbenzoic acid

C13H17BrO2 — CID 45072108

IUPAC3-bromo-4-hexylbenzoic acid
SMILESCCCCCCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrO2/c1-2-3-4-5-6-10-7-8-11(13(15)16)9-12(10)14/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyLTPUITTYIDEWCO-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.27
Rot. Bonds6

About 3-bromo-4-hexylbenzoic acid

3-bromo-4-hexylbenzoic acid (PubChem CID 45072108) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-bromo-4-hexylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-hexylbenzoic acid
PubChem CID45072108
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name3-bromo-4-hexylbenzoic acid
SMILESCCCCCCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H17BrO2/c1-2-3-4-5-6-10-7-8-11(13(15)16)9-12(10)14/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyLTPUITTYIDEWCO-UHFFFAOYSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-octylbenzoic acid
CID 23333446
3,4-didodecylbenzoic acid
CID 71073316
3-hydroxy-4-undecylbenzoic acid
CID 101311225
2-heptadecylterephthalic acid
CID 19597057
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-octylbenzoate
CID 19847016
3-nitro-4-pentylbenzoic acid
CID 70306199
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
3-dodecyl-4-phenylbenzoic acid
CID 19933758
4-butyl-3-chlorobenzoic acid
CID 90111981
3-octyl-1H-indole-6-carboxylic acid
CID 12797257

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexylbenzoic acid?
The IUPAC name of 3-bromo-4-hexylbenzoic acid (CID 45072108) is 3-bromo-4-hexylbenzoic acid.
What is the SMILES notation for 3-bromo-4-hexylbenzoic acid?
The canonical SMILES for 3-bromo-4-hexylbenzoic acid is CCCCCCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-hexylbenzoic acid?
The InChIKey is LTPUITTYIDEWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-2-3-4-5-6-10-7-8-11(13(15)16)9-12(10)14/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-bromo-4-hexylbenzoic acid?
3-bromo-4-hexylbenzoic acid has a molecular weight of 285.18 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexylbenzoic acid is sourced from PubChem (CID 45072108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).