3-(3,4-dimethoxyphenyl)adamantane-1-carboxylic acid

• ChemBase ID: 56006
• Molecular Formular: C19H24O4
• Molecular Mass: 316.39146
• Monoisotopic Mass: 316.16745925
• SMILES: C12(CC3(c4cc(c(cc4)OC)OC)CC(C2)CC(C1)C3)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C19H24O4/c1-22-15-4-3-14(6-16(15)23-2)18-7-12-5-13(8-18)10-19(9-12,11-18)17(20)21/h3-4,6,12-13H,5,7-11H2,1-2H3,(H,20,21)
• InChIKey: JWSIHEWTCURFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)adamantane-1-carboxylic acid
• Synonyms: 3-(3,4-Dimethoxyphenyl)adamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08282885
• PubChem SID: 162060769
• PubChem CID: 17233866

CALCULATED PROPERTIES

• Acid pKa: 4.031776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.019286
• LogD (pH = 7.4): 0.35772362
• Log P: 3.4982848
• Molar Refractivity: 85.8848 cm^3
• Polarizability: 33.95197 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false