2-(2,5-dimethylhex-4-en-2-yl)-5,5-dimethyl-1,3-dioxane

• ChemBase ID: 181690
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: C1(OCC(CO1)(C)C)C(CC=C(C)C)(C)C
• Canonical SMILES: CC(=CCC(C1OCC(CO1)(C)C)(C)C)C
• InChI: InChI=1S/C14H26O2/c1-11(2)7-8-14(5,6)12-15-9-13(3,4)10-16-12/h7,12H,8-10H2,1-6H3
• InChIKey: QPSCTLYEKUXBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylhex-4-en-2-yl)-5,5-dimethyl-1,3-dioxane
• IUPAC Traditional name: 2-(2,5-dimethylhex-4-en-2-yl)-5,5-dimethyl-1,3-dioxane

Database IDs

• PubChem SID: 164237600
• PubChem CID: 927757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1010118
• LogD (pH = 7.4): 4.1010118
• Log P: 4.1010118
• Molar Refractivity: 67.7932 cm^3
• Polarizability: 26.934616 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds