1-(4-hydroxy-decahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 76636
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1(C2C(CCCC2)C(CC1)O)C(=O)C
• Canonical SMILES: OC1CCN(C2C1CCCC2)C(=O)C
• InChI: InChI=1S/C11H19NO2/c1-8(13)12-7-6-11(14)9-4-2-3-5-10(9)12/h9-11,14H,2-7H2,1H3
• InChIKey: OERDUQPBGKQXHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-decahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-octahydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-Acetyldecahydroquinolin-4-ol; 1-[4-Hydroxyoctahydroquinolin-1(2H)-yl]ethan-1-one; 1-Acetyl-4-hydroxydecahydroquinoline

Database IDs

• MDL Number: MFCD03768183
• PubChem SID: 162041540
• PubChem CID: 4038366

CALCULATED PROPERTIES

• Acid pKa: 14.859027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13438302
• LogD (pH = 7.4): 0.13438708
• Log P: 0.13438714
• Molar Refractivity: 54.1416 cm^3
• Polarizability: 21.368904 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant