4-methyl-2-phenylpentanoic acid

• ChemBase ID: 278380
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(C(CC(C)C)c1ccccc1)O
• Canonical SMILES: CC(CC(c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C12H16O2/c1-9(2)8-11(12(13)14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
• InChIKey: DHURPAIUOZIQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenylpentanoic acid
• IUPAC Traditional name: 4-methyl-2-phenylpentanoic acid
• Synonyms: 4-methyl-2-phenylpentanoic acid

Database IDs

• MDL Number: MFCD00230422
• PubChem SID: 164334290
• PubChem CID: 236577

CALCULATED PROPERTIES

• Acid pKa: 4.781101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5359867
• LogD (pH = 7.4): 0.7605228
• Log P: 3.3301368
• Molar Refractivity: 55.6907 cm^3
• Polarizability: 21.884098 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%