1-[4-(2-methylpropoxy)phenyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 273172
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1(C(=O)O)(c2ccc(OCC(C)C)cc2)CCCC1
• Canonical SMILES: CC(COc1ccc(cc1)C1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C16H22O3/c1-12(2)11-19-14-7-5-13(6-8-14)16(15(17)18)9-3-4-10-16/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,18)
• InChIKey: XJTJBBONENYCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylpropoxy)phenyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[4-(2-methylpropoxy)phenyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-[4-(2-methylpropoxy)phenyl]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12636200
• PubChem SID: 164329082
• PubChem CID: 28937801

CALCULATED PROPERTIES

• Acid pKa: 4.039397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7503421
• LogD (pH = 7.4): 1.0859995
• Log P: 4.222038
• Molar Refractivity: 74.0483 cm^3
• Polarizability: 29.195341 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.252

Product Information

• Purity: 95%