5,5-dimethyl-3-(6-methylhepta-1,5-dien-2-yl)-2-phenyloxane

• ChemBase ID: 183142
• Molecular Formular: C21H30O
• Molecular Mass: 298.4623
• Monoisotopic Mass: 298.22966558
• SMILES: C1(C(OCC(C1)(C)C)c1ccccc1)C(=C)CCC=C(C)C
• Canonical SMILES: C=C(C1CC(C)(C)COC1c1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C21H30O/c1-16(2)10-9-11-17(3)19-14-21(4,5)15-22-20(19)18-12-7-6-8-13-18/h6-8,10,12-13,19-20H,3,9,11,14-15H2,1-2,4-5H3
• InChIKey: QJMJQQKEWWQJQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239052
• PubChem CID: 3716108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9107585
• LogD (pH = 7.4): 5.9107585
• Log P: 5.9107585
• Molar Refractivity: 95.5083 cm^3
• Polarizability: 37.517296 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds