2,5,5-trimethyl-3-(6-methylhepta-1,5-dien-2-yl)oxane

• ChemBase ID: 183450
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: C1(C(=C)CCC=C(C)C)CC(COC1C)(C)C
• Canonical SMILES: CC(=CCCC(=C)C1CC(C)(C)COC1C)C
• InChI: InChI=1S/C16H28O/c1-12(2)8-7-9-13(3)15-10-16(5,6)11-17-14(15)4/h8,14-15H,3,7,9-11H2,1-2,4-6H3
• InChIKey: YNASFNLEVONLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,5-trimethyl-3-(6-methylhepta-1,5-dien-2-yl)oxane
• IUPAC Traditional name: 2,5,5-trimethyl-3-(6-methylhepta-1,5-dien-2-yl)oxane

Database IDs

• PubChem SID: 164239360
• PubChem CID: 3582983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.543093
• LogD (pH = 7.4): 4.543093
• Log P: 4.543093
• Molar Refractivity: 75.6443 cm^3
• Polarizability: 29.729324 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (7:3) & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds