4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanoic acid

• ChemBase ID: 31093
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C(CC(=O)O)(c1ccc(OC(C)C)cc1)C(C)C
• Canonical SMILES: CC(C(c1ccc(cc1)OC(C)C)CC(=O)O)C
• InChI: InChI=1S/C15H22O3/c1-10(2)14(9-15(16)17)12-5-7-13(8-6-12)18-11(3)4/h5-8,10-11,14H,9H2,1-4H3,(H,16,17)
• InChIKey: OWEMFIYUYVNSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[4-(propan-2-yloxy)phenyl]pentanoic acid
• IUPAC Traditional name: 3-(4-isopropoxyphenyl)-4-methylpentanoic acid
• Synonyms: 3-(4-Isopropoxy-phenyl)-4-methyl-pentanoic acid

Database IDs

• MDL Number: MFCD03660960
• PubChem SID: 160994400
• PubChem CID: 2965331

CALCULATED PROPERTIES

• Acid pKa: 4.264707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.432233
• LogD (pH = 7.4): 0.70147777
• Log P: 3.6898813
• Molar Refractivity: 71.2954 cm^3
• Polarizability: 28.083767 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false