4-(cyclopentyloxy)-3-ethoxybenzoic acid

• ChemBase ID: 37208
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: c1cc(cc(c1OC1CCCC1)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OC1CCCC1)C(=O)O
• InChI: InChI=1S/C14H18O4/c1-2-17-13-9-10(14(15)16)7-8-12(13)18-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3,(H,15,16)
• InChIKey: LEPVXUXOUYROET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11522651
• PubChem SID: 161000515
• PubChem CID: 25220477

CALCULATED PROPERTIES

• Acid pKa: 4.133926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.64559
• LogD (pH = 7.4): -0.05031068
• Log P: 3.026996
• Molar Refractivity: 67.4024 cm^3
• Polarizability: 26.185114 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false