3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalene]-4'-one

• ChemBase ID: 122497
• Molecular Formular: C15H18O
• Molecular Mass: 214.30282
• Monoisotopic Mass: 214.1357652
• SMILES: C1(=O)c2c(CC3(C1)CCCCC3)cccc2
• Canonical SMILES: O=C1CC2(CCCCC2)Cc2c1cccc2
• InChI: InChI=1S/C15H18O/c16-14-11-15(8-4-1-5-9-15)10-12-6-2-3-7-13(12)14/h2-3,6-7H,1,4-5,8-11H2
• InChIKey: UNDWIFDPVTXXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalene]-4'-one
• IUPAC Traditional name: 1',3'-dihydrospiro[cyclohexane-1,2'-naphthalene]-4'-one
• Synonyms: 1'H-spiro[cyclohexane-1,2'-naphthalen]-4'(3'H)-one

Database IDs

• PubChem SID: 162216850
• PubChem CID: 1894286

CALCULATED PROPERTIES

• Acid pKa: 17.412691
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7381709
• LogD (pH = 7.4): 3.7381709
• Log P: 3.7381709
• Molar Refractivity: 65.3512 cm^3
• Polarizability: 25.515516 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true