1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 78687
• Molecular Formular: C23H28O2
• Molecular Mass: 336.46722
• Monoisotopic Mass: 336.20893014
• SMILES: o1c(ccc1)/C=C/C(=O)c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC
• Canonical SMILES: CCc1cc2c(cc1C(=O)/C=C/c1ccco1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H28O2/c1-6-16-14-19-20(23(4,5)12-11-22(19,2)3)15-18(16)21(24)10-9-17-8-7-13-25-17/h7-10,13-15H,6,11-12H2,1-5H3
• InChIKey: OKDHXUOQHVDJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-(furan-2-yl)prop-2-en-1-one
• Synonyms: 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(2-furyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115254
• PubChem SID: 162043450
• PubChem CID: 5708434

CALCULATED PROPERTIES

• Acid pKa: 15.196087
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.534949
• LogD (pH = 7.4): 6.534949
• Log P: 6.534949
• Molar Refractivity: 104.4397 cm^3
• Polarizability: 39.672997 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false