3-(adamantan-1-yl)-2-hydroxy-5-methylbenzaldehyde

• ChemBase ID: 60141
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: C1C2CC3(CC1CC(C2)C3)c1cc(cc(c1O)C=O)C
• Canonical SMILES: O=Cc1cc(C)cc(c1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H22O2/c1-11-2-15(10-19)17(20)16(3-11)18-7-12-4-13(8-18)6-14(5-12)9-18/h2-3,10,12-14,20H,4-9H2,1H3
• InChIKey: OWOMHMMDYAHLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(adamantan-1-yl)-2-hydroxy-5-methylbenzaldehyde
• IUPAC Traditional name: 3-(adamantan-1-yl)-2-hydroxy-5-methylbenzaldehyde
• Synonyms: 3-(1-Adamantyl)-2-hydroxy-5-methylbenzaldehyde

Database IDs

• MDL Number: MFCD19103278
• PubChem SID: 162025882
• PubChem CID: 12016846

CALCULATED PROPERTIES

• Acid pKa: 9.34598
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8941846
• LogD (pH = 7.4): 4.889388
• Log P: 4.894246
• Molar Refractivity: 80.3722 cm^3
• Polarizability: 30.74315 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