2,2-dimethyl-5-(oxolan-2-ylidene)-1,3-dioxane-4,6-dione

• ChemBase ID: 75064
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: O1CCCC1=C1C(=O)OC(OC1=O)(C)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=C1CCCO1
• InChI: InChI=1S/C10H12O5/c1-10(2)14-8(11)7(9(12)15-10)6-4-3-5-13-6/h3-5H2,1-2H3
• InChIKey: JSUMRUSDCOEXFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-(oxolan-2-ylidene)-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl-5-(oxolan-2-ylidene)-1,3-dioxane-4,6-dione
• Synonyms: 2,2-Dimethyl(2-tetrahydrofurylidene)-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 145122-43-6
• MDL Number: MFCD01631215
• PubChem SID: 162039982
• PubChem CID: 2773861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93856055
• LogD (pH = 7.4): 0.93856055
• Log P: 0.93856055
• Molar Refractivity: 50.9489 cm^3
• Polarizability: 19.800505 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true