2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-5,5-dimethyl-1,3-dioxane

• ChemBase ID: 184445
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1(OCC(CO1)(C)C)/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\C1OCC(CO1)(C)C)/CCC=C(C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)7-6-8-13(3)9-14-16-10-15(4,5)11-17-14/h7,9,14H,6,8,10-11H2,1-5H3/b13-9+
• InChIKey: SWMSVAUOTBOQRU-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-5,5-dimethyl-1,3-dioxane
• IUPAC Traditional name: 2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-5,5-dimethyl-1,3-dioxane

Database IDs

• PubChem SID: 164240355
• PubChem CID: 928669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2845225
• LogD (pH = 7.4): 4.2845225
• Log P: 4.2845225
• Molar Refractivity: 73.3701 cm^3
• Polarizability: 28.5417 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds