1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 310687
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1(C(=O)O)(c2cc(OCCCC)ccc2)CCCC1
• Canonical SMILES: CCCCOc1cccc(c1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C16H22O3/c1-2-3-11-19-14-8-6-7-13(12-14)16(15(17)18)9-4-5-10-16/h6-8,12H,2-5,9-11H2,1H3,(H,17,18)
• InChIKey: BMLFANTYXLEGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-butoxyphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3-butoxyphenyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 74316-94-2
• MDL Number: MFCD00431948

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0057597
• LogD (pH = 7.4): 1.2847414
• Log P: 4.301634
• Molar Refractivity: 74.1777 cm^3
• Polarizability: 29.195385 Å^3
• Polar Surface Area: 46.53 Å^2