2-(3-ethyladamantan-1-yl)acetic acid

• ChemBase ID: 59354
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C1C2CC3(CC1(CC(C2)C3)CC)CC(=O)O
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)CC(=O)O
• InChI: InChI=1S/C14H22O2/c1-2-13-4-10-3-11(5-13)7-14(6-10,9-13)8-12(15)16/h10-11H,2-9H2,1H3,(H,15,16)
• InChIKey: MRQRQHRHPXENRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyladamantan-1-yl)acetic acid
• IUPAC Traditional name: (3-ethyladamantan-1-yl)acetic acid
• Synonyms: (3-Ethyl-1-adamantyl)acetic acid

Database IDs

• MDL Number: MFCD01838639
• PubChem SID: 162064117
• PubChem CID: 3855143

CALCULATED PROPERTIES

• Acid pKa: 4.879864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.344071
• LogD (pH = 7.4): 0.5761341
• Log P: 3.0570264
• Molar Refractivity: 62.0136 cm^3
• Polarizability: 24.838379 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false