2,6-dimethyl-7-(4-methyl-1,3-dioxan-2-yl)heptan-2-ol

• ChemBase ID: 182678
• Molecular Formular: C14H28O3
• Molecular Mass: 244.37032
• Monoisotopic Mass: 244.20384476
• SMILES: C1(OC(CCO1)C)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(CC1OCCC(O1)C)CCCC(O)(C)C
• InChI: InChI=1S/C14H28O3/c1-11(6-5-8-14(3,4)15)10-13-16-9-7-12(2)17-13/h11-13,15H,5-10H2,1-4H3
• InChIKey: RTQSUEJYFRQOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-7-(4-methyl-1,3-dioxan-2-yl)heptan-2-ol
• IUPAC Traditional name: 2,6-dimethyl-7-(4-methyl-1,3-dioxan-2-yl)heptan-2-ol

Database IDs

• PubChem SID: 164238588
• PubChem CID: 240236

CALCULATED PROPERTIES

• Acid pKa: 18.53077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6848574
• LogD (pH = 7.4): 2.6848576
• Log P: 2.6848576
• Molar Refractivity: 69.4301 cm^3
• Polarizability: 27.78896 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