4-(2-cyclopropyl-2-oxoethoxy)benzoic acid

• ChemBase ID: 117682
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(CC1)C(=O)COc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(C1CC1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H12O4/c13-11(8-1-2-8)7-16-10-5-3-9(4-6-10)12(14)15/h3-6,8H,1-2,7H2,(H,14,15)
• InChIKey: XIWULNQPHBRBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclopropyl-2-oxoethoxy)benzoic acid
• IUPAC Traditional name: 4-(2-cyclopropyl-2-oxoethoxy)benzoic acid
• Synonyms: 4-(2-cyclopropyl-2-oxoethoxy)benzoic acid

Database IDs

• MDL Number: MFCD16631836
• PubChem SID: 162089662
• PubChem CID: 45496673

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.352104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8846213
• LogD (pH = 7.4): -0.86389166
• Log P: 2.0605626
• Molar Refractivity: 56.8123 cm^3
• Polarizability: 21.921524 Å^3
• Polar Surface Area: 63.6 Å^2

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Partition Coefficient: 1.571
• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%; 95+%