3-(cyclopentyloxy)-4-methoxybenzoic acid

• ChemBase ID: 82932
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: O(c1c(ccc(c1)C(=O)O)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)C(=O)O
• InChI: InChI=1S/C13H16O4/c1-16-11-7-6-9(13(14)15)8-12(11)17-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,14,15)
• InChIKey: RVADCQWIQKYXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144036-17-9
• MDL Number: MFCD00219797
• PubChem SID: 162070051
• PubChem CID: 2779323

CALCULATED PROPERTIES

• Acid pKa: 4.1410356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2955478
• LogD (pH = 7.4): -0.40250832
• Log P: 2.670188
• Molar Refractivity: 62.6538 cm^3
• Polarizability: 24.350788 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%