4-(cyclopentyloxy)-3-methoxybenzoic acid

• ChemBase ID: 260117
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(c1cc(c(OC2CCCC2)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OC1CCCC1)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-16-12-8-9(13(14)15)6-7-11(12)17-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
• InChIKey: UDNXKKGEMXXJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentyloxy)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(cyclopentyloxy)-3-methoxybenzoic acid
• Synonyms: 4-(cyclopentyloxy)-3-methoxybenzoic acid

Database IDs

• CAS Number: 176033-44-6
• MDL Number: MFCD06199287
• PubChem SID: 164316027
• PubChem CID: 22724304

CALCULATED PROPERTIES

• Acid pKa: 4.13468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2894992
• LogD (pH = 7.4): -0.4066313
• Log P: 2.670188
• Molar Refractivity: 62.6538 cm^3
• Polarizability: 24.350798 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%