2-butylidenecyclohexan-1-one

• ChemBase ID: 109359
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CCC/C=C\1/CCCCC1=O
• Canonical SMILES: CCC/C=C\1/CCCCC1=O
• InChI: InChI=1S/C10H16O/c1-2-3-6-9-7-4-5-8-10(9)11/h6H,2-5,7-8H2,1H3
• InChIKey: MYSLPKPAMDRDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butylidenecyclohexan-1-one
• IUPAC Traditional name: 2-butylidenecyclohexan-1-one
• Synonyms: 2-BUTYLIDENE-1-CYCLOHEXANONE

Database IDs

• CAS Number: 7153-14-2
• PubChem SID: 162096146
• PubChem CID: 5356532

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2152743
• LogD (pH = 7.4): 3.2152743
• Log P: 3.2152743
• Molar Refractivity: 47.5008 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210772

MP Biomedicals Rare Chemical collection