3-bromo-4-octylbenzoic acid

C15H21BrO2 — CID 23333446

IUPAC3-bromo-4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)11-14(12)16/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyQQCSPOAEHVPFSP-UHFFFAOYSA-N
MW313.23 g/mol
LogP5.05
Rot. Bonds8

About 3-bromo-4-octylbenzoic acid

3-bromo-4-octylbenzoic acid (PubChem CID 23333446) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is 3-bromo-4-octylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-octylbenzoic acid
PubChem CID23333446
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Name3-bromo-4-octylbenzoic acid
SMILESCCCCCCCCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)11-14(12)16/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyQQCSPOAEHVPFSP-UHFFFAOYSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.23
LogP ≤ 55.05
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-hexylbenzoic acid
CID 45072108
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-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-octylbenzoic acid?
The IUPAC name of 3-bromo-4-octylbenzoic acid (CID 23333446) is 3-bromo-4-octylbenzoic acid.
What is the SMILES notation for 3-bromo-4-octylbenzoic acid?
The canonical SMILES for 3-bromo-4-octylbenzoic acid is CCCCCCCCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-octylbenzoic acid?
The InChIKey is QQCSPOAEHVPFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)11-14(12)16/h9-11H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-octylbenzoic acid?
3-bromo-4-octylbenzoic acid has a molecular weight of 313.23 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-octylbenzoic acid is sourced from PubChem (CID 23333446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).