5,7-dimethyladamantane-1,3-dicarboxylic acid

• ChemBase ID: 58502
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: C1C2(CC3(CC1(CC(C3)(C2)C(=O)O)C)C(=O)O)C
• Canonical SMILES: OC(=O)C12CC3(C)CC(C1)(C)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C14H20O4/c1-11-3-12(2)6-13(4-11,9(15)16)8-14(5-11,7-12)10(17)18/h3-8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: KGFHKUZOSKDAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyladamantane-1,3-dicarboxylic acid
• IUPAC Traditional name: 5,7-dimethyladamantane-1,3-dicarboxylic acid
• Synonyms: 5,7-Dimethyladamantane-1,3-dicarboxylic acid

Database IDs

• CAS Number: 13928-68-2
• MDL Number: MFCD01825788
• PubChem SID: 162063265
• PubChem CID: 2842771

CALCULATED PROPERTIES

• Acid pKa: 4.0418468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18812291
• LogD (pH = 7.4): -3.2975895
• Log P: 2.4716103
• Molar Refractivity: 63.5308 cm^3
• Polarizability: 25.415436 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false