2-(2,6-dimethylhept-5-en-1-yl)-4-methyl-1,3-dioxane

• ChemBase ID: 185189
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: C1(OC(CCO1)C)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CC1OCCC(O1)C)CCC=C(C)C
• InChI: InChI=1S/C14H26O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,12-14H,5,7-10H2,1-4H3
• InChIKey: IKWKPGJFLCMUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylhept-5-en-1-yl)-4-methyl-1,3-dioxane
• IUPAC Traditional name: 2-(2,6-dimethylhept-5-en-1-yl)-4-methyl-1,3-dioxane

Database IDs

• PubChem SID: 164241099
• PubChem CID: 228644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7503927
• LogD (pH = 7.4): 3.7503927
• Log P: 3.7503927
• Molar Refractivity: 68.444 cm^3
• Polarizability: 26.934616 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds