3-hydroxyadamantan-1-yl 2-methylprop-2-enoate

• ChemBase ID: 88603
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: O(C12CC3(CC(C1)CC(C3)C2)O)C(=O)C(=C)C
• Canonical SMILES: CC(=C)C(=O)OC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C14H20O3/c1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h10-11,16H,1,3-8H2,2H3
• InChIKey: OOIBFPKQHULHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyadamantan-1-yl 2-methylprop-2-enoate
• IUPAC Traditional name: 3-hydroxyadamantan-1-yl 2-methylprop-2-enoate
• Synonyms: 3-Hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl 2-methylprop-2-enoate; HAMA; 3-Hydroxyadamant-1-yl methacrylate

Database IDs

• CAS Number: 115372-36-6
• PubChem SID: 162075525
• PubChem CID: 11856523

CALCULATED PROPERTIES

• Acid pKa: 14.669827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0111303
• LogD (pH = 7.4): 2.0111303
• Log P: 2.0111303
• Molar Refractivity: 63.6729 cm^3
• Polarizability: 25.479092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant