methyl 2,2-dimethyloxane-4-carboxylate

• ChemBase ID: 119180
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(=O)(C1CC(OCC1)(C)C)OC
• Canonical SMILES: COC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C9H16O3/c1-9(2)6-7(4-5-12-9)8(10)11-3/h7H,4-6H2,1-3H3
• InChIKey: CURCEXAQWJZVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethyloxane-4-carboxylate
• IUPAC Traditional name: methyl 2,2-dimethyloxane-4-carboxylate
• Synonyms: methyl 2,2-dimethyltetrahydro-2H-pyran-4-carboxylate

Database IDs

• PubChem SID: 162107446
• PubChem CID: 3828665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0407058
• LogD (pH = 7.4): 1.0407058
• Log P: 1.0407058
• Molar Refractivity: 45.2205 cm^3
• Polarizability: 18.057873 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true