ethyl 2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate

• ChemBase ID: 188202
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: C1(CC(=O)OCC)(CC(OCC1)(C)C)O
• Canonical SMILES: CCOC(=O)CC1(O)CCOC(C1)(C)C
• InChI: InChI=1S/C11H20O4/c1-4-14-9(12)7-11(13)5-6-15-10(2,3)8-11/h13H,4-8H2,1-3H3
• InChIKey: XVUNXYZHZYCXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-hydroxy-2,2-dimethyloxan-4-yl)acetate

Database IDs

• PubChem SID: 164244112
• PubChem CID: 2861832

CALCULATED PROPERTIES

• Acid pKa: 14.342343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2812275
• LogD (pH = 7.4): 0.28122744
• Log P: 0.2812275
• Molar Refractivity: 55.9851 cm^3
• Polarizability: 22.379038 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds