4,4,6-trimethyl-2-(1,2,4-trimethylcyclohex-3-en-1-yl)-1,3-dioxane

• ChemBase ID: 186005
• Molecular Formular: C16H28O2
• Molecular Mass: 252.39232
• Monoisotopic Mass: 252.20893014
• SMILES: C1(C2(C(C=C(CC2)C)C)C)OC(CC(O1)C)(C)C
• Canonical SMILES: CC1OC(OC(C1)(C)C)C1(C)CCC(=CC1C)C
• InChI: InChI=1S/C16H28O2/c1-11-7-8-16(6,12(2)9-11)14-17-13(3)10-15(4,5)18-14/h9,12-14H,7-8,10H2,1-6H3
• InChIKey: SCSBONVORAHFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-2-(1,2,4-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
• IUPAC Traditional name: 4,4,6-trimethyl-2-(1,2,4-trimethylcyclohex-3-en-1-yl)-1,3-dioxane

Database IDs

• PubChem SID: 164241915
• PubChem CID: 3731546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.066356
• LogD (pH = 7.4): 4.066356
• Log P: 4.066356
• Molar Refractivity: 75.2561 cm^3
• Polarizability: 29.889553 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds