1-(prop-1-en-2-yl)adamantane

• ChemBase ID: 80372
• Molecular Formular: C13H20
• Molecular Mass: 176.2979
• Monoisotopic Mass: 176.15650064
• SMILES: C=C(C12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CC(=C)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20/c1-9(2)13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1,3-8H2,2H3
• InChIKey: IATJIZFUHGLZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-1-en-2-yl)adamantane
• IUPAC Traditional name: 1-(prop-1-en-2-yl)adamantane
• Synonyms: 1-isopropenyladamantane

Database IDs

• MDL Number: MFCD00180653
• PubChem SID: 162067492
• PubChem CID: 2776059

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5720255
• LogD (pH = 7.4): 3.5720255
• Log P: 3.5720255
• Molar Refractivity: 55.5982 cm^3
• Polarizability: 22.292118 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true