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

• ChemBase ID: 78679
• Molecular Formular: C29H32O
• Molecular Mass: 396.56378
• Monoisotopic Mass: 396.24531564
• SMILES: O=C(c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)/C=C/c1c2c(ccc1)cccc2
• Canonical SMILES: CCc1cc2c(cc1C(=O)/C=C/c1cccc3c1cccc3)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C29H32O/c1-6-20-18-25-26(29(4,5)17-16-28(25,2)3)19-24(20)27(30)15-14-22-12-9-11-21-10-7-8-13-23(21)22/h7-15,18-19H,6,16-17H2,1-5H3
• InChIKey: UNWKXBDCZWXGOH-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-(naphthalen-1-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-(naphthalen-1-yl)prop-2-en-1-one
• Synonyms: 1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-(1-naphthyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00115242
• PubChem SID: 162043442
• PubChem CID: 5708431

CALCULATED PROPERTIES

• Acid pKa: 16.856974
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.464179
• LogD (pH = 7.4): 8.464179
• Log P: 8.464179
• Molar Refractivity: 128.499 cm^3
• Polarizability: 50.48541 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false