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

• ChemBase ID: 310686
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: C1(C(=O)O)(c2ccc(cc2)OCCC)CCCC1
• Canonical SMILES: CCCOc1ccc(cc1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-2-11-18-13-7-5-12(6-8-13)15(14(16)17)9-3-4-10-15/h5-8H,2-4,9-11H2,1H3,(H,16,17)
• InChIKey: MWRMMVFLULDWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-propoxyphenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-propoxyphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(4-propoxyphenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 74316-95-3
• MDL Number: MFCD00436408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4970822
• LogD (pH = 7.4): 0.79445606
• Log P: 3.8570652
• Molar Refractivity: 69.5767 cm^3
• Polarizability: 27.354523 Å^3
• Polar Surface Area: 46.53 Å^2