butyl 6,6-dimethyl-4-oxooxane-2-carboxylate

• ChemBase ID: 119126
• Molecular Formular: C12H20O4
• Molecular Mass: 228.2848
• Monoisotopic Mass: 228.13615912
• SMILES: O1C(C(=O)OCCCC)CC(=O)CC1(C)C
• Canonical SMILES: CCCCOC(=O)C1CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C12H20O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h10H,4-8H2,1-3H3
• InChIKey: AYFPWWUYHJYXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 6,6-dimethyl-4-oxooxane-2-carboxylate
• IUPAC Traditional name: butyl 6,6-dimethyl-4-oxooxane-2-carboxylate
• Synonyms: butyl 6,6-dimethyl-4-oxotetrahydro-2H-pyran-2-carboxylate

Database IDs

• PubChem SID: 162107324
• PubChem CID: 3826561

CALCULATED PROPERTIES

• Acid pKa: 15.339276
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9643971
• LogD (pH = 7.4): 1.9643971
• Log P: 1.9643971
• Molar Refractivity: 59.0175 cm^3
• Polarizability: 23.66967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true