2-(2-methyl-1,3-dioxolan-2-yl)ethane-1,1-diol

• ChemBase ID: 87123
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: O1C(CC(O)O)(OCC1)C
• Canonical SMILES: OC(CC1(C)OCCO1)O
• InChI: InChI=1S/C6H12O4/c1-6(4-5(7)8)9-2-3-10-6/h5,7-8H,2-4H2,1H3
• InChIKey: HYFVSVLQVUOBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-dioxolan-2-yl)ethane-1,1-diol
• IUPAC Traditional name: 2-(2-methyl-1,3-dioxolan-2-yl)ethane-1,1-diol
• Synonyms: 2-(2-methyl-1,3-dioxolan-2-yl)ethane-1,1-diol

Database IDs

• MDL Number: MFCD00110671
• PubChem SID: 162074239
• PubChem CID: 2801728

CALCULATED PROPERTIES

• Acid pKa: 12.388428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45020825
• LogD (pH = 7.4): -0.45021266
• Log P: -0.4502082
• Molar Refractivity: 33.6204 cm^3
• Polarizability: 13.797927 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true