7-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6-dimethylheptan-2-ol

• ChemBase ID: 201255
• Molecular Formular: C15H30O3
• Molecular Mass: 258.3969
• Monoisotopic Mass: 258.21949482
• SMILES: O1C(OCC(C1)(C)C)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CC1OCC(CO1)(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C15H30O3/c1-12(7-6-8-15(4,5)16)9-13-17-10-14(2,3)11-18-13/h12-13,16H,6-11H2,1-5H3
• InChIKey: CRRRJJHZFJXPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6-dimethylheptan-2-ol
• IUPAC Traditional name: 7-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6-dimethylheptan-2-ol

Database IDs

• PubChem SID: 164257165
• PubChem CID: 240237

CALCULATED PROPERTIES

• Acid pKa: 18.53077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2399576
• LogD (pH = 7.4): 3.2399576
• Log P: 3.2399576
• Molar Refractivity: 73.7706 cm^3
• Polarizability: 29.629877 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds