2-methyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalen]-2-en-1'-one

• ChemBase ID: 183402
• Molecular Formular: C16H18O
• Molecular Mass: 226.31352
• Monoisotopic Mass: 226.1357652
• SMILES: C12(C(=O)c3c(CC1)cccc3)C(=CCCC2)C
• Canonical SMILES: CC1=CCCCC21CCc1c(C2=O)cccc1
• InChI: InChI=1S/C16H18O/c1-12-6-4-5-10-16(12)11-9-13-7-2-3-8-14(13)15(16)17/h2-3,6-8H,4-5,9-11H2,1H3
• InChIKey: HYZNWOLNBOKOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-naphthalen]-2-en-1'-one
• IUPAC Traditional name: 2-methyl-3',4'-dihydrospiro[cyclohexane-1,2'-naphthalen]-2-en-1'-one

Database IDs

• PubChem SID: 164239312
• PubChem CID: 3568522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.131545
• LogD (pH = 7.4): 4.131545
• Log P: 4.131545
• Molar Refractivity: 70.8016 cm^3
• Polarizability: 27.126297 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds