4-(3,5-dimethylphenyl)oxane-4-carboxylic acid

• ChemBase ID: 31653
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1(C2(C(=O)O)CCOCC2)cc(cc(c1)C)C
• Canonical SMILES: OC(=O)C1(CCOCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C14H18O3/c1-10-7-11(2)9-12(8-10)14(13(15)16)3-5-17-6-4-14/h7-9H,3-6H2,1-2H3,(H,15,16)
• InChIKey: ZCYKJYQYCCVGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethylphenyl)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(3,5-dimethylphenyl)oxane-4-carboxylic acid
• Synonyms: 4-(3,5-Dimethyl-phenyl)-tetrahydro-pyran-4-carboxylic acid

Database IDs

• CAS Number: 919017-08-6
• MDL Number: MFCD08690189
• PubChem SID: 160994960
• PubChem CID: 18525386

CALCULATED PROPERTIES

• Acid pKa: 4.543373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9133343
• LogD (pH = 7.4): 0.14073713
• Log P: 2.9143212
• Molar Refractivity: 66.0728 cm^3
• Polarizability: 25.378456 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false