7-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 244314
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: c12cc(ccc2CCCC1=O)C(C)C
• Canonical SMILES: O=C1CCCc2c1cc(cc2)C(C)C
• InChI: InChI=1S/C13H16O/c1-9(2)11-7-6-10-4-3-5-13(14)12(10)8-11/h6-9H,3-5H2,1-2H3
• InChIKey: FTTPUMZADACVGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-isopropyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD11518805
• PubChem SID: 164300224
• PubChem CID: 13170015

CALCULATED PROPERTIES

• Acid pKa: 16.709726
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5261338
• LogD (pH = 7.4): 3.5261338
• Log P: 3.5261338
• Molar Refractivity: 58.5175 cm^3
• Polarizability: 22.48045 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.552

Product Information

• Purity: 95%