5-(adamantan-1-yl)-2-hydroxybenzaldehyde

• ChemBase ID: 55914
• Molecular Formular: C17H20O2
• Molecular Mass: 256.3395
• Monoisotopic Mass: 256.14632988
• SMILES: C12(c3cc(c(cc3)O)C=O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=Cc1cc(ccc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H20O2/c18-10-14-6-15(1-2-16(14)19)17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,10-13,19H,3-5,7-9H2
• InChIKey: IFOABTLXHWKNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(adamantan-1-yl)-2-hydroxybenzaldehyde
• IUPAC Traditional name: 5-(adamantan-1-yl)-2-hydroxybenzaldehyde
• Synonyms: 5-(1-Adamantyl)-2-hydroxybenzaldehyde

Database IDs

• MDL Number: MFCD00168190
• PubChem SID: 162060677
• PubChem CID: 3459254

CALCULATED PROPERTIES

• Acid pKa: 8.602904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3804846
• LogD (pH = 7.4): 4.3546124
• Log P: 4.3808246
• Molar Refractivity: 75.331 cm^3
• Polarizability: 28.976822 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false