2-(4-benzyl-2,2-dimethyloxan-4-yl)acetic acid

• ChemBase ID: 30102
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: C1(CC(=O)O)(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)CC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C16H22O3/c1-15(2)12-16(8-9-19-15,11-14(17)18)10-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,17,18)
• InChIKey: ZBRNTPQVFDZHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-2,2-dimethyloxan-4-yl)acetic acid
• IUPAC Traditional name: (4-benzyl-2,2-dimethyloxan-4-yl)acetic acid
• Synonyms: (4-Benzyl-2,2-dimethyl-tetrahydro-pyran-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD01596815
• PubChem SID: 160993409
• PubChem CID: 3129807

CALCULATED PROPERTIES

• Acid pKa: 4.765685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1547272
• LogD (pH = 7.4): 0.37855303
• Log P: 2.961833
• Molar Refractivity: 74.1976 cm^3
• Polarizability: 29.21482 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds