2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid

C13H17BrO3 — CID 83042660

IUPAC2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(C)(O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrO3/c1-3-5-11(12(15)16)13(2,17)9-6-4-7-10(14)8-9/h4,6-8,11,17H,3,5H2,1-2H3,(H,15,16)
InChIKeyZDOWXUFBVGZMLG-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.16
Rot. Bonds5

About 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid

2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid (PubChem CID 83042660) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
PubChem CID83042660
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(C)(O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrO3/c1-3-5-11(12(15)16)13(2,17)9-6-4-7-10(14)8-9/h4,6-8,11,17H,3,5H2,1-2H3,(H,15,16)
InChIKeyZDOWXUFBVGZMLG-UHFFFAOYSA-N
XLogP3.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic 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

2-ethyl-3-hydroxy-3-(3-hydroxyphenyl)butanoic acid
CID 62399034
3-(aminomethyl)-2-(3-bromophenyl)pentan-2-ol
CID 79127279
2-(3-bromophenyl)propan-2-ol;ethanol
CID 144557078
ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
CID 83042781
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264
3-(3-bromophenyl)pentan-3-ol
CID 57443482
4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
CID 115220974
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
2-(3-bromophenyl)nonan-2-ol
CID 65144812
2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119225762

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid?
The IUPAC name of 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid (CID 83042660) is 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid is CCCC(C(=O)O)C(C)(O)c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid?
The InChIKey is ZDOWXUFBVGZMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-5-11(12(15)16)13(2,17)9-6-4-7-10(14)8-9/h4,6-8,11,17H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid?
2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid is sourced from PubChem (CID 83042660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).