1-acetylcyclohexane-1-carbaldehyde

• ChemBase ID: 75211
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: CC(=O)C1(CCCCC1)C=O
• Canonical SMILES: O=CC1(CCCCC1)C(=O)C
• InChI: InChI=1S/C9H14O2/c1-8(11)9(7-10)5-3-2-4-6-9/h7H,2-6H2,1H3
• InChIKey: LDJZPHIXJDWQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylcyclohexane-1-carbaldehyde
• IUPAC Traditional name: 1-acetylcyclohexane-1-carbaldehyde
• Synonyms: Spirocyclohexylbutane-1,3-dione

Database IDs

• MDL Number: MFCD04038939
• PubChem SID: 162040129
• PubChem CID: 16122150

CALCULATED PROPERTIES

• Acid pKa: 18.752754
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8088727
• LogD (pH = 7.4): 1.8088727
• Log P: 1.8088727
• Molar Refractivity: 42.6898 cm^3
• Polarizability: 16.72679 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true