4-methyl-3-phenylpentanoic acid

• ChemBase ID: 270133
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(CC(=O)O)(c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1ccccc1)CC(=O)O)C
• InChI: InChI=1S/C12H16O2/c1-9(2)11(8-12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
• InChIKey: QTSNMZCWXXMRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-phenylpentanoic acid
• IUPAC Traditional name: 4-methyl-3-phenylpentanoic acid
• Synonyms: 4-methyl-3-phenylpentanoic acid

Database IDs

• MDL Number: MFCD00796472
• PubChem SID: 164326043
• PubChem CID: 3249521

CALCULATED PROPERTIES

• Acid pKa: 4.907589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3834033
• LogD (pH = 7.4): 0.6185148
• Log P: 3.0741696
• Molar Refractivity: 55.6648 cm^3
• Polarizability: 21.885427 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.23

Product Information

• Purity: 95%