3-hydroxyadamantan-1-yl prop-2-enoate

• ChemBase ID: 88604
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: O(C12CC3(CC(C1)CC(C3)C2)O)C(=O)C=C
• Canonical SMILES: C=CC(=O)OC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C13H18O3/c1-2-11(14)16-13-6-9-3-10(7-13)5-12(15,4-9)8-13/h2,9-10,15H,1,3-8H2
• InChIKey: DKDKCSYKDZNMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyadamantan-1-yl prop-2-enoate
• IUPAC Traditional name: 3-hydroxyadamantan-1-yl prop-2-enoate
• Synonyms: 3-Hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl prop-2-enoate; HADMA; 3-Hydroxyadamant-1-yl acrylate

Database IDs

• CAS Number: 216581-76-9
• PubChem SID: 162075526
• PubChem CID: 22228790

CALCULATED PROPERTIES

• Acid pKa: 14.669827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6155798
• LogD (pH = 7.4): 1.6155798
• Log P: 1.6155798
• Molar Refractivity: 59.3158 cm^3
• Polarizability: 23.642115 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