3-(2-methyl-1,3-dioxolan-2-yl)oxolan-2-one

• ChemBase ID: 84678
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: O1C(=O)C(C2(OCCO2)C)CC1
• Canonical SMILES: O=C1OCCC1C1(C)OCCO1
• InChI: InChI=1S/C8H12O4/c1-8(11-4-5-12-8)6-2-3-10-7(6)9/h6H,2-5H2,1H3
• InChIKey: NKWSNJKDBPIKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-dioxolan-2-yl)oxolan-2-one
• IUPAC Traditional name: 3-(2-methyl-1,3-dioxolan-2-yl)oxolan-2-one
• Synonyms: 3-(2-methyl-1,3-dioxolan-2-yl)tetrahydrofuran-2-one

Database IDs

• MDL Number: MFCD00831708
• PubChem SID: 162071794
• PubChem CID: 281854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41033328
• LogD (pH = 7.4): 0.41033328
• Log P: 0.41033328
• Molar Refractivity: 40.2424 cm^3
• Polarizability: 16.262417 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true