2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]acetic acid

• ChemBase ID: 312218
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1(c2c(C)cccc2)(CC(=O)O)CC(OCC1)(C)C
• Canonical SMILES: OC(=O)CC1(CCOC(C1)(C)C)c1ccccc1C
• InChI: InChI=1S/C16H22O3/c1-12-6-4-5-7-13(12)16(10-14(17)18)8-9-19-15(2,3)11-16/h4-7H,8-11H2,1-3H3,(H,17,18)
• InChIKey: FEWSPNWWSCIPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]acetic acid
• IUPAC Traditional name: [2,2-dimethyl-4-(2-methylphenyl)oxan-4-yl]acetic acid
• Synonyms: [2,2-dimethyl-4-(2-methylphenyl)tetrahydro-2H-pyran-4-yl]acetic acid

Database IDs

• CAS Number: 915893-84-4
• MDL Number: MFCD08691859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2355535
• LogD (pH = 7.4): 0.46003124
• Log P: 3.0306857
• Molar Refractivity: 74.6378 cm^3
• Polarizability: 29.136843 Å^3
• Polar Surface Area: 46.53 Å^2