2-[2-(2-hydroxyethyl)-1,3-dioxolan-2-yl]ethan-1-ol

• ChemBase ID: 799725
• Molecular Formular: C7H14O4
• Molecular Mass: 162.18366
• Monoisotopic Mass: 162.08920893
• SMILES: C(CC1(OCCO1)CCO)O
• Canonical SMILES: OCCC1(CCO)OCCO1
• InChI: InChI=1S/C7H14O4/c8-3-1-7(2-4-9)10-5-6-11-7/h8-9H,1-6H2
• InChIKey: OQISMXPUYQRVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxyethyl)-1,3-dioxolan-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(2-hydroxyethyl)-1,3-dioxolan-2-yl]ethanol
• Synonyms: 2-[2-(2-Hydroxy-ethyl)-[1,3]dioxolan-2-yl]-ethanol

Database IDs

• CAS Number: 5694-95-1

CALCULATED PROPERTIES

• Acid pKa: 15.498605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37336376
• LogD (pH = 7.4): -0.37336376
• Log P: -0.37336376
• Molar Refractivity: 38.4204 cm^3
• Polarizability: 15.614053 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true