4-methyl-4-phenylpentanoic acid

• ChemBase ID: 264008
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(CCC(=O)O)(c1ccccc1)(C)C
• Canonical SMILES: OC(=O)CCC(c1ccccc1)(C)C
• InChI: InChI=1S/C12H16O2/c1-12(2,9-8-11(13)14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)
• InChIKey: VXBYMGKKKVYYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09890872
• PubChem SID: 164319918
• PubChem CID: 12423057

CALCULATED PROPERTIES

• Acid pKa: 4.911427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3994806
• LogD (pH = 7.4): 0.63504684
• Log P: 3.0871975
• Molar Refractivity: 55.5913 cm^3
• Polarizability: 21.88513 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%