(2E)-3-(adamantan-1-yl)but-2-enoic acid

• ChemBase ID: 263973
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C12(/C(=C/C(=O)O)/C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: C/C(=C\C(=O)O)/C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H20O2/c1-9(2-13(15)16)14-6-10-3-11(7-14)5-12(4-10)8-14/h2,10-12H,3-8H2,1H3,(H,15,16)/b9-2+
• InChIKey: WAUDIYIPJOHERP-XNWCZRBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(adamantan-1-yl)but-2-enoic acid
• IUPAC Traditional name: (2E)-3-(adamantan-1-yl)but-2-enoic acid
• Synonyms: (2E)-3-(adamantan-1-yl)but-2-enoic acid

Database IDs

• MDL Number: MFCD01790030
• PubChem SID: 164319883
• PubChem CID: 5713332

CALCULATED PROPERTIES

• Acid pKa: 4.9657073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3529744
• LogD (pH = 7.4): 0.5958291
• Log P: 2.998164
• Molar Refractivity: 62.9138 cm^3
• Polarizability: 24.596096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 5.068

Product Information

• Purity: 95%