3-[2-(cyclopentyloxy)-3-ethoxyphenyl]prop-2-enoic acid

• ChemBase ID: 271017
• Molecular Formular: C16H20O4
• Molecular Mass: 276.3276
• Monoisotopic Mass: 276.13615912
• SMILES: c1(OC2CCCC2)c(/C=C/C(=O)O)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1OC1CCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C16H20O4/c1-2-19-14-9-5-6-12(10-11-15(17)18)16(14)20-13-7-3-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,17,18)
• InChIKey: YSXIQHFXAJEJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclopentyloxy)-3-ethoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(cyclopentyloxy)-3-ethoxyphenyl]prop-2-enoic acid
• Synonyms: 3-[2-(cyclopentyloxy)-3-ethoxyphenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD13673640
• PubChem SID: 164326927
• PubChem CID: 43366617

CALCULATED PROPERTIES

• Acid pKa: 4.3838825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3857796
• LogD (pH = 7.4): 0.6318786
• Log P: 3.5322535
• Molar Refractivity: 77.1481 cm^3
• Polarizability: 29.714237 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.898

Product Information

• Purity: 95%