1-(propan-2-yl)adamantane

• ChemBase ID: 80373
• Molecular Formular: C13H22
• Molecular Mass: 178.31378
• Monoisotopic Mass: 178.1721507
• SMILES: CC(C12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C13H22/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h9-12H,3-8H2,1-2H3
• InChIKey: ISDSLPMQFWIUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)adamantane
• IUPAC Traditional name: 1-isopropyladamantane
• Synonyms: 1-isopropyladamantane

Database IDs

• MDL Number: MFCD00180654
• PubChem SID: 162067493
• PubChem CID: 524483

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9196715
• LogD (pH = 7.4): 3.9196715
• Log P: 3.9196715
• Molar Refractivity: 55.8207 cm^3
• Polarizability: 22.524515 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true