1-[(1E)-prop-1-en-1-yl]adamantane

• ChemBase ID: 58425
• Molecular Formular: C13H20
• Molecular Mass: 176.2979
• Monoisotopic Mass: 176.15650064
• SMILES: C1C2CC3(CC1CC(C2)C3)/C=C/C
• Canonical SMILES: C/C=C/C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h2-3,10-12H,4-9H2,1H3/b3-2+
• InChIKey: KJONNQZAPZNSNI-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1E)-prop-1-en-1-yl]adamantane
• IUPAC Traditional name: 1-[(1E)-prop-1-en-1-yl]adamantane
• Synonyms: 1-[(1E)-Prop-1-en-1-yl]adamantane

Database IDs

• MDL Number: MFCD01321094
• PubChem SID: 162063188
• PubChem CID: 5368548

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7152994
• LogD (pH = 7.4): 3.7152994
• Log P: 3.7152994
• Molar Refractivity: 56.9897 cm^3
• Polarizability: 22.292118 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false