3-bromo-4-pentan-3-ylbenzoic acid

C12H15BrO2 — CID 83844939

IUPAC3-bromo-4-pentan-3-ylbenzoic acid
SMILESCCC(CC)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO2/c1-3-8(4-2)10-6-5-9(12(14)15)7-11(10)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyJAPZFANSZVNVEG-UHFFFAOYSA-N
MW271.15 g/mol
LogP4.05
Rot. Bonds4

About 3-bromo-4-pentan-3-ylbenzoic acid

3-bromo-4-pentan-3-ylbenzoic acid (PubChem CID 83844939) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-bromo-4-pentan-3-ylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-pentan-3-ylbenzoic acid
PubChem CID83844939
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-bromo-4-pentan-3-ylbenzoic acid
SMILESCCC(CC)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrO2/c1-3-8(4-2)10-6-5-9(12(14)15)7-11(10)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyJAPZFANSZVNVEG-UHFFFAOYSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromo-4-pentan-3-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
3-bromo-4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoic acid
CID 171867229
2-(3-bromo-4-pentan-3-ylphenyl)propan-2-ol
CID 117459199
3-[(1S)-1-aminopropyl]-4-bromobenzoic acid
CID 130730196
2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
CID 117499853
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
3-bromo-4-(1,2-dihydroxy-4-sulfanylbutyl)benzoic acid
CID 171875227
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-(3-bromo-4-pentan-3-ylphenyl)-2-methylpropan-1-ol
CID 117482119
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
3-bromo-4-(butan-2-ylsulfanylmethyl)benzoic acid
CID 102765686
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-pentan-3-ylbenzoic acid?
The IUPAC name of 3-bromo-4-pentan-3-ylbenzoic acid (CID 83844939) is 3-bromo-4-pentan-3-ylbenzoic acid.
What is the SMILES notation for 3-bromo-4-pentan-3-ylbenzoic acid?
The canonical SMILES for 3-bromo-4-pentan-3-ylbenzoic acid is CCC(CC)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-pentan-3-ylbenzoic acid?
The InChIKey is JAPZFANSZVNVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-8(4-2)10-6-5-9(12(14)15)7-11(10)13/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-4-pentan-3-ylbenzoic acid?
3-bromo-4-pentan-3-ylbenzoic acid has a molecular weight of 271.15 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-pentan-3-ylbenzoic acid is sourced from PubChem (CID 83844939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).