2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxane

• ChemBase ID: 184993
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: C1(OC(CCO1)C)/C=C(/CCC=C(C)C)\C
• Canonical SMILES: CC1CCOC(O1)/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C14H24O2/c1-11(2)6-5-7-12(3)10-14-15-9-8-13(4)16-14/h6,10,13-14H,5,7-9H2,1-4H3/b12-10+
• InChIKey: TXTBETUBCFNUNQ-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxane
• IUPAC Traditional name: 2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-4-methyl-1,3-dioxane

Database IDs

• PubChem SID: 164240903
• PubChem CID: 5806292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.729422
• LogD (pH = 7.4): 3.729422
• Log P: 3.729422
• Molar Refractivity: 69.0296 cm^3
• Polarizability: 26.696705 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