1-(3,5-dimethylphenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 19365
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: c1(C2(C(=O)O)CCCC2)cc(cc(c1)C)C
• Canonical SMILES: OC(=O)C1(CCCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C14H18O2/c1-10-7-11(2)9-12(8-10)14(13(15)16)5-3-4-6-14/h7-9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: NFYFKAXGSUWRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3,5-Dimethyl-phenyl)-cyclopentane-carboxylic acid; 1-(3,5-dimethylphenyl)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD08445058
• PubChem SID: 160982672
• PubChem CID: 16228480

CALCULATED PROPERTIES

• Acid pKa: 4.730064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3249378
• LogD (pH = 7.4): 1.5475991
• Log P: 4.162249
• Molar Refractivity: 63.9233 cm^3
• Polarizability: 24.682682 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.874

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%