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

• ChemBase ID: 82293
• Molecular Formular: C23H28OS
• Molecular Mass: 352.53282
• Monoisotopic Mass: 352.18608652
• SMILES: s1c(ccc1)/C=C/C(=O)c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC
• Canonical SMILES: CCc1cc2c(cc1C(=O)/C=C/c1cccs1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H28OS/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: LFZMOFCOCVBLRY-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-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-(thiophen-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-thienyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00122660
• PubChem SID: 162069412
• PubChem CID: 5708941

CALCULATED PROPERTIES

• Acid pKa: 15.849392
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.3875833
• LogD (pH = 7.4): 7.3875833
• Log P: 7.3875833
• Molar Refractivity: 108.9387 cm^3
• Polarizability: 41.460354 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false