2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid

C16H21BrO3 — CID 114392572

IUPAC2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(C(O)C2CC(C)CC2C(=O)O)c(C)cc1Br
InChIInChI=1S/C16H21BrO3/c1-8-4-12(13(5-8)16(19)20)15(18)11-6-10(3)14(17)7-9(11)2/h6-8,12-13,15,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyYJQSYHDNVROENR-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.85
Rot. Bonds3

About 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid

2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114392572) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114392572
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(C(O)C2CC(C)CC2C(=O)O)c(C)cc1Br
InChIInChI=1S/C16H21BrO3/c1-8-4-12(13(5-8)16(19)20)15(18)11-6-10(3)14(17)7-9(11)2/h6-8,12-13,15,18H,4-5H2,1-3H3,(H,19,20)
InChIKeyYJQSYHDNVROENR-UHFFFAOYSA-N
XLogP3.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid (CID 114392572) is 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid is Cc1cc(C(O)C2CC(C)CC2C(=O)O)c(C)cc1Br.
What is the InChIKey of 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is YJQSYHDNVROENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-8-4-12(13(5-8)16(19)20)15(18)11-6-10(3)14(17)7-9(11)2/h6-8,12-13,15,18H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid?
2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dimethylphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114392572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).