2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropan-1-ol

• ChemBase ID: 239463
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: C1(C(CO)(C)C)OCC(CO1)(C)C
• Canonical SMILES: OCC(C1OCC(CO1)(C)C)(C)C
• InChI: InChI=1S/C10H20O3/c1-9(2)6-12-8(13-7-9)10(3,4)5-11/h8,11H,5-7H2,1-4H3
• InChIKey: ZNPKUZZRGKREJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropan-1-ol
• IUPAC Traditional name: 2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropan-1-ol
• Synonyms: 2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropan-1-ol

Database IDs

• MDL Number: MFCD22378746
• PubChem SID: 164295373
• PubChem CID: 81723

CALCULATED PROPERTIES

• Acid pKa: 14.9726515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6050948
• LogD (pH = 7.4): 1.6050948
• Log P: 1.6050948
• Molar Refractivity: 50.3663 cm^3
• Polarizability: 20.434711 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%