4-(2-hydroxyethyl)-2,2-dimethyloxan-4-ol

• ChemBase ID: 118955
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: C1(CC(OCC1)(C)C)(CCO)O
• Canonical SMILES: OCCC1(O)CCOC(C1)(C)C
• InChI: InChI=1S/C9H18O3/c1-8(2)7-9(11,3-5-10)4-6-12-8/h10-11H,3-7H2,1-2H3
• InChIKey: WSBVMXGHIGCVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)-2,2-dimethyloxan-4-ol
• IUPAC Traditional name: 4-(2-hydroxyethyl)-2,2-dimethyloxan-4-ol
• Synonyms: 4-(2-hydroxyethyl)-2,2-dimethyltetrahydro-2H-pyran-4-ol

Database IDs

• PubChem SID: 162107240
• PubChem CID: 3726876

CALCULATED PROPERTIES

• Acid pKa: 14.521426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56661284
• LogD (pH = 7.4): -0.5666129
• Log P: -0.56661284
• Molar Refractivity: 46.8411 cm^3
• Polarizability: 18.529324 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds