2-(adamantan-1-yl)-2-methyloxirane

• ChemBase ID: 263487
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C12(C3(OC3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC1(CO1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C13H20O/c1-12(8-14-12)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
• InChIKey: RDBCWTRCHMASHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-2-methyloxirane
• IUPAC Traditional name: 2-(adamantan-1-yl)-2-methyloxirane
• Synonyms: 2-(adamantan-1-yl)-2-methyloxirane

Database IDs

• MDL Number: MFCD13265426
• PubChem SID: 164319397
• PubChem CID: 14069630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7192578
• LogD (pH = 7.4): 2.7192578
• Log P: 2.7192578
• Molar Refractivity: 55.5364 cm^3
• Polarizability: 22.451685 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.465

Product Information

• Purity: 95%