methyl 2-(2,2-dimethyloxan-4-yl)acetate

• ChemBase ID: 119182
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(CC1CC(OCC1)(C)C)OC
• Canonical SMILES: COC(=O)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C10H18O3/c1-10(2)7-8(4-5-13-10)6-9(11)12-3/h8H,4-7H2,1-3H3
• InChIKey: MXVBCRXQXNOQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,2-dimethyloxan-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2,2-dimethyloxan-4-yl)acetate
• Synonyms: methyl 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acetate

Database IDs

• PubChem SID: 162107353
• PubChem CID: 3766643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2293073
• LogD (pH = 7.4): 1.2293073
• Log P: 1.2293073
• Molar Refractivity: 49.7956 cm^3
• Polarizability: 19.891783 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true