4-(propan-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

• ChemBase ID: 184932
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C12=CC(=O)CC(C1CCCC2)C(C)C
• Canonical SMILES: O=C1C=C2CCCCC2C(C1)C(C)C
• InChI: InChI=1S/C13H20O/c1-9(2)13-8-11(14)7-10-5-3-4-6-12(10)13/h7,9,12-13H,3-6,8H2,1-2H3
• InChIKey: RDSXSBDWUFIODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
• IUPAC Traditional name: 4-isopropyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

Database IDs

• PubChem SID: 164240842
• PubChem CID: 3661066

CALCULATED PROPERTIES

• Acid pKa: 19.546185
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4604163
• LogD (pH = 7.4): 3.4604163
• Log P: 3.4604163
• Molar Refractivity: 59.2693 cm^3
• Polarizability: 23.059563 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds