1-(naphthalen-2-yl)hept-1-en-3-one

• ChemBase ID: 81846
• Molecular Formular: C17H18O
• Molecular Mass: 238.32422
• Monoisotopic Mass: 238.1357652
• SMILES: O=C(/C=C/c1ccc2ccccc2c1)CCCC
• Canonical SMILES: CCCCC(=O)/C=C/c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H18O/c1-2-3-8-17(18)12-10-14-9-11-15-6-4-5-7-16(15)13-14/h4-7,9-13H,2-3,8H2,1H3
• InChIKey: VTXCXMQTOJBXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)hept-1-en-3-one
• IUPAC Traditional name: 1-(naphthalen-2-yl)hept-1-en-3-one
• Synonyms: 1-(2-naphthyl)hept-1-en-3-one

Database IDs

• MDL Number: MFCD00208369
• PubChem SID: 162068965
• PubChem CID: 5374792

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.044862
• LogD (pH = 7.4): 5.044862
• Log P: 5.044862
• Molar Refractivity: 76.8901 cm^3
• Polarizability: 30.78222 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false