2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid

• ChemBase ID: 288312
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C
• InChI: InChI=1S/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)
• InChIKey: PHCYXPLSQNMCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
• IUPAC Traditional name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoic acid
• Synonyms: 2-(2,4-Di-tert-pentylphenoxy)butanoic acid

Database IDs

• CAS Number: 13403-01-5
• MDL Number: MFCD00045895
• PubChem SID: 180673843
• PubChem CID: 625983

CALCULATED PROPERTIES

• Acid pKa: 4.278523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1194224
• LogD (pH = 7.4): 3.3855693
• Log P: 6.3640943
• Molar Refractivity: 94.1575 cm^3
• Polarizability: 37.1396 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 97%