1-(4-hydroxyphenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 16830
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(c2ccc(cc2)O)(CCCC1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C12H14O3/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6,13H,1-2,7-8H2,(H,14,15)
• InChIKey: WEFJDJWOBAKQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-hydroxyphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(4-Hydroxy-phenyl)-cyclopentanecarboxylic acid

Database IDs

• CAS Number: 91496-64-9
• MDL Number: MFCD00455268
• PubChem SID: 160980137
• PubChem CID: 595139

CALCULATED PROPERTIES

• Acid pKa: 4.147465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4632747
• LogD (pH = 7.4): -0.24007049
• Log P: 2.8318408
• Molar Refractivity: 55.8218 cm^3
• Polarizability: 21.767244 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds