1-(octan-2-yl)-3-(propan-2-yl)benzene

• ChemBase ID: 112432
• Molecular Formular: C17H28
• Molecular Mass: 232.40422
• Monoisotopic Mass: 232.2191009
• SMILES: CCCCCCC(C)c1cccc(c1)C(C)C
• Canonical SMILES: CCCCCCC(c1cccc(c1)C(C)C)C
• InChI: InChI=1S/C17H28/c1-5-6-7-8-10-15(4)17-12-9-11-16(13-17)14(2)3/h9,11-15H,5-8,10H2,1-4H3
• InChIKey: WELZMSLPXQTKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(octan-2-yl)-3-(propan-2-yl)benzene
• IUPAC Traditional name: 1-isopropyl-3-(octan-2-yl)benzene
• Synonyms: 3-(METHYLHEPTYL)CUMENE

Database IDs

• PubChem SID: 162106684
• PubChem CID: 44135650

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6861076
• LogD (pH = 7.4): 6.6861076
• Log P: 6.6861076
• Molar Refractivity: 77.4446 cm^3
• Polarizability: 30.54415 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223907

MP Biomedicals Rare Chemical collection