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

• ChemBase ID: 186200
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: O1C(OCC(C1)(C)C)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CC1OCC(CO1)(C)C)CCC=C(C)C
• InChI: InChI=1S/C15H28O2/c1-12(2)7-6-8-13(3)9-14-16-10-15(4,5)11-17-14/h7,13-14H,6,8-11H2,1-5H3
• InChIKey: NBRLPXWLGXAHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242110
• PubChem CID: 3708293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.305493
• LogD (pH = 7.4): 4.305493
• Log P: 4.305493
• Molar Refractivity: 72.7845 cm^3
• Polarizability: 28.779179 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