4-methyl-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-dioxane

• ChemBase ID: 184183
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: C1(OC(CCO1)C)C(C/C=C(/CCC=C(C)C)\C)(C)C
• Canonical SMILES: CC1CCOC(O1)C(C/C=C(/CCC=C(C)C)\C)(C)C
• InChI: InChI=1S/C18H32O2/c1-14(2)8-7-9-15(3)10-12-18(5,6)17-19-13-11-16(4)20-17/h8,10,16-17H,7,9,11-13H2,1-6H3/b15-10+
• InChIKey: XXNGHILYVVLANY-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-dioxane
• IUPAC Traditional name: 4-methyl-2-[(4E)-2,5,9-trimethyldeca-4,8-dien-2-yl]-1,3-dioxane

Database IDs

• PubChem SID: 164240093
• PubChem CID: 5341115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2056255
• LogD (pH = 7.4): 5.2056255
• Log P: 5.2056255
• Molar Refractivity: 87.2553 cm^3
• Polarizability: 34.077946 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds